N,N-diethyl-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-amine;1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide

C99H121F2N25O10S3 — CID 158500821

About N,N-diethyl-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-amine;1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide

N,N-diethyl-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-amine;1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide (PubChem CID 158500821) has the molecular formula C99H121F2N25O10S3 and a molecular weight of 1955.42 g/mol. Its IUPAC name is N,N-diethyl-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-amine;1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide.

Molecular Properties

• Compound Name: N,N-diethyl-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-amine;1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide
• PubChem CID: 158500821
• Molecular Formula: C99H121F2N25O10S3
• Molecular Weight: 1955.42 g/mol
• Exact Mass: 1953.89
• IUPAC Name: N,N-diethyl-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-amine;1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide
• SMILES: CC(C)Oc1cc2c(cn1)CN=C2c1cc(N2CCC(F)(F)CC2)ncn1.CC(C)Oc1cc2c(cn1)CN=C2c1cc(N2CCCN(S(C)(=O)=O)CC2)ncn1.CC(C)Oc1cc2c(cn1)CN=C2c1cc(N2CCS(=O)CC2)ncn1.CC(C)Oc1cc2c(cn1)CN=C2c1ccnc(N2CC(S(C)(=O)=O)C2)c1.CCN(CC)C1CCN(c2cc(C3=NCc4cnc(OC(C)C)cc43)ccn2)C1
• InChI: InChI=1S/C23H31N5O.C20H26N6O3S.C19H21F2N5O.C19H22N4O3S.C18H21N5O2S/c1-5-27(6-2)19-8-10-28(15-19)21-11-17(7-9-24-21)23-20-12-22(29-16(3)4)25-13-18(20)14-26-23;1-14(2)29-19-9-16-15(11-21-19)12-22-20(16)17-10-18(24-13-23-17)25-5-4-6-26(8-7-25)30(3,27)28;1-12(2)27-17-7-14-13(9-22-17)10-23-18(14)15-8-16(25-11-24-15)26-5-3-19(20,21)4-6-26;1-12(2)26-18-7-16-14(8-21-18)9-22-19(16)13-4-5-20-17(6-13)23-10-15(11-23)27(3,24)25;1-12(2)25-17-7-14-13(9-19-17)10-20-18(14)15-8-16(22-11-21-15)23-3-5-26(24)6-4-23/h7,9,11-13,16,19H,5-6,8,10,14-15H2,1-4H3;9-11,13-14H,4-8,12H2,1-3H3;7-9,11-12H,3-6,10H2,1-2H3;4-8,12,15H,9-11H2,1-3H3;7-9,11-12H,3-6,10H2,1-2H3
• InChIKey: HJWHEQSEFFVXMJ-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 383.55 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1955.42
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-amine;1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide?

The IUPAC name of N,N-diethyl-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-amine;1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide (CID 158500821) is N,N-diethyl-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-amine;1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide.

What is the SMILES notation for N,N-diethyl-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-amine;1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide?

The canonical SMILES for N,N-diethyl-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-amine;1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide is CC(C)Oc1cc2c(cn1)CN=C2c1cc(N2CCC(F)(F)CC2)ncn1.CC(C)Oc1cc2c(cn1)CN=C2c1cc(N2CCCN(S(C)(=O)=O)CC2)ncn1.CC(C)Oc1cc2c(cn1)CN=C2c1cc(N2CCS(=O)CC2)ncn1.CC(C)Oc1cc2c(cn1)CN=C2c1ccnc(N2CC(S(C)(=O)=O)C2)c1.CCN(CC)C1CCN(c2cc(C3=NCc4cnc(OC(C)C)cc43)ccn2)C1.

What is the InChIKey of N,N-diethyl-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-amine;1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide?

The InChIKey is HJWHEQSEFFVXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O.C20H26N6O3S.C19H21F2N5O.C19H22N4O3S.C18H21N5O2S/c1-5-27(6-2)19-8-10-28(15-19)21-11-17(7-9-24-21)23-20-12-22(29-16(3)4)25-13-18(20)14-26-23;1-14(2)29-19-9-16-15(11-21-19)12-22-20(16)17-10-18(24-13-23-17)25-5-4-6-26(8-7-25)30(3,27)28;1-12(2)27-17-7-14-13(9-22-17)10-23-18(14)15-8-16(25-11-24-15)26-5-3-19(20,21)4-6-26;1-12(2)26-18-7-16-14(8-21-18)9-22-19(16)13-4-5-20-17(6-13)23-10-15(11-23)27(3,24)25;1-12(2)25-17-7-14-13(9-19-17)10-20-18(14)15-8-16(22-11-21-15)23-3-5-26(24)6-4-23/h7,9,11-13,16,19H,5-6,8,10,14-15H2,1-4H3;9-11,13-14H,4-8,12H2,1-3H3;7-9,11-12H,3-6,10H2,1-2H3;4-8,12,15H,9-11H2,1-3H3;7-9,11-12H,3-6,10H2,1-2H3.

What are the key properties of N,N-diethyl-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-amine;1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide?

N,N-diethyl-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-amine;1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide has a molecular weight of 1955.42 g/mol, XLogP of 11.69, 25 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-amine;1-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;1-[6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 158500821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).