2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C108H141N27O10S — CID 160757148

About 2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 160757148) has the molecular formula C108H141N27O10S and a molecular weight of 2009.56 g/mol. Its IUPAC name is 2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 160757148
• Molecular Formula: C108H141N27O10S
• Molecular Weight: 2009.56 g/mol
• Exact Mass: 2008.11
• IUPAC Name: 2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc4[nH]ncc4c3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3cccc(OCCN4CCCC4)c3)nc21
• InChI: InChI=1S/2C23H31N5O2.C22H30N6O3S.C22H29N5O2.C18H20N6O/c1-3-19(4-2)28-21(29)15-17-16-24-23(26-22(17)28)25-18-7-9-20(10-8-18)30-14-13-27-11-5-6-12-27;1-3-19(4-2)28-21(29)14-17-16-24-23(26-22(17)28)25-18-8-7-9-20(15-18)30-13-12-27-10-5-6-11-27;1-4-18(5-2)28-20(29)14-16-15-23-22(25-21(16)28)24-17-6-8-19(9-7-17)26-10-12-27(13-11-26)32(3,30)31;1-3-17(4-2)27-20(29)13-15-14-23-22(25-21(15)27)24-16-5-7-18(8-6-16)26-11-9-19(28)10-12-26;1-3-14(4-2)24-16(25)8-12-9-19-18(22-17(12)24)21-13-5-6-15-11(7-13)10-20-23-15/h7-10,16,19H,3-6,11-15H2,1-2H3,(H,24,25,26);7-9,15-16,19H,3-6,10-14H2,1-2H3,(H,24,25,26);6-9,15,18H,4-5,10-14H2,1-3H3,(H,23,24,25);5-8,14,17,19,28H,3-4,9-13H2,1-2H3,(H,23,24,25);5-7,9-10,14H,3-4,8H2,1-2H3,(H,20,23)(H,19,21,22)
• InChIKey: RXOTUGHBCKWLQA-UHFFFAOYSA-N
• XLogP: 16.36
• TPSA: 408.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 36
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2009.56
LogP ≤ 5	16.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 160757148) is 2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3ccc4[nH]ncc4c3)nc21.CCC(CC)N1C(=O)Cc2cnc(Nc3cccc(OCCN4CCCC4)c3)nc21.

What is the InChIKey of 2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is RXOTUGHBCKWLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H31N5O2.C22H30N6O3S.C22H29N5O2.C18H20N6O/c1-3-19(4-2)28-21(29)15-17-16-24-23(26-22(17)28)25-18-7-9-20(10-8-18)30-14-13-27-11-5-6-12-27;1-3-19(4-2)28-21(29)14-17-16-24-23(26-22(17)28)25-18-8-7-9-20(15-18)30-13-12-27-10-5-6-11-27;1-4-18(5-2)28-20(29)14-16-15-23-22(25-21(16)28)24-17-6-8-19(9-7-17)26-10-12-27(13-11-26)32(3,30)31;1-3-17(4-2)27-20(29)13-15-14-23-22(25-21(15)27)24-16-5-7-18(8-6-16)26-11-9-19(28)10-12-26;1-3-14(4-2)24-16(25)8-12-9-19-18(22-17(12)24)21-13-5-6-15-11(7-13)10-20-23-15/h7-10,16,19H,3-6,11-15H2,1-2H3,(H,24,25,26);7-9,15-16,19H,3-6,10-14H2,1-2H3,(H,24,25,26);6-9,15,18H,4-5,10-14H2,1-3H3,(H,23,24,25);5-8,14,17,19,28H,3-4,9-13H2,1-2H3,(H,23,24,25);5-7,9-10,14H,3-4,8H2,1-2H3,(H,20,23)(H,19,21,22).

What are the key properties of 2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 2009.56 g/mol, XLogP of 16.36, 36 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-hydroxypiperidin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-(1H-indazol-5-ylamino)-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-pentan-3-yl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 160757148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).