N-methyl-5-[8-[(3R)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine

C24H31F3N10O — CID 59333511

About N-methyl-5-[8-[(3R)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine

N-methyl-5-[8-[(3R)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (PubChem CID 59333511) has the molecular formula C24H31F3N10O and a molecular weight of 532.58 g/mol. Its IUPAC name is N-methyl-5-[8-[(3R)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-methyl-5-[8-[(3R)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
• PubChem CID: 59333511
• Molecular Formula: C24H31F3N10O
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.26
• IUPAC Name: N-methyl-5-[8-[(3R)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
• SMILES: C=C(C)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(NC)nc4)nc3n2CC(F)(F)F)C[C@H]1C
• InChI: InChI=1S/C24H31F3N10O/c1-15(2)36-6-5-35(13-16(36)3)23-31-18-20(34-7-9-38-10-8-34)32-19(17-11-29-22(28-4)30-12-17)33-21(18)37(23)14-24(25,26)27/h11-12,16H,1,5-10,13-14H2,2-4H3,(H,28,29,30)/t16-/m1/s1
• InChIKey: NCDCZUYDPIGNDD-MRXNPFEDSA-N
• XLogP: 2.77
• TPSA: 100.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[8-[(3R)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?

The IUPAC name of N-methyl-5-[8-[(3R)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (CID 59333511) is N-methyl-5-[8-[(3R)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.

What is the SMILES notation for N-methyl-5-[8-[(3R)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?

The canonical SMILES for N-methyl-5-[8-[(3R)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is C=C(C)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(NC)nc4)nc3n2CC(F)(F)F)C[C@H]1C.

What is the InChIKey of N-methyl-5-[8-[(3R)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?

The InChIKey is NCDCZUYDPIGNDD-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H31F3N10O/c1-15(2)36-6-5-35(13-16(36)3)23-31-18-20(34-7-9-38-10-8-34)32-19(17-11-29-22(28-4)30-12-17)33-21(18)37(23)14-24(25,26)27/h11-12,16H,1,5-10,13-14H2,2-4H3,(H,28,29,30)/t16-/m1/s1.

What are the key properties of N-methyl-5-[8-[(3R)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?

N-methyl-5-[8-[(3R)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine has a molecular weight of 532.58 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-5-[8-[(3R)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 59333511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).