1-[3-[4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C28H39N7O3 — CID 118974460

About 1-[3-[4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118974460) has the molecular formula C28H39N7O3 and a molecular weight of 521.67 g/mol. Its IUPAC name is 1-[3-[4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 118974460
• Molecular Formula: C28H39N7O3
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.31
• IUPAC Name: 1-[3-[4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(N3CCC(n4nc(C)cc4C)C3)n2)c1
• InChI: InChI=1S/C28H39N7O3/c1-18-12-19(2)35(33-18)23-8-10-34(15-23)28-20(3)26(30-22-9-11-37-16-22)31-27(32-28)21-6-5-7-25(13-21)38-17-24(36)14-29-4/h5-7,12-13,22-24,29,36H,8-11,14-17H2,1-4H3,(H,30,31,32)/t22-,23?,24?/m1/s1
• InChIKey: BRZWKJPOWXCZKE-ZKMFCFPVSA-N
• XLogP: 2.88
• TPSA: 109.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[3-[4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118974460) is 1-[3-[4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for 1-[3-[4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[3-[4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(N3CCC(n4nc(C)cc4C)C3)n2)c1.

What is the InChIKey of 1-[3-[4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is BRZWKJPOWXCZKE-ZKMFCFPVSA-N. The full InChI is InChI=1S/C28H39N7O3/c1-18-12-19(2)35(33-18)23-8-10-34(15-23)28-20(3)26(30-22-9-11-37-16-22)31-27(32-28)21-6-5-7-25(13-21)38-17-24(36)14-29-4/h5-7,12-13,22-24,29,36H,8-11,14-17H2,1-4H3,(H,30,31,32)/t22-,23?,24?/m1/s1.

What are the key properties of 1-[3-[4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

1-[3-[4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 521.67 g/mol, XLogP of 2.88, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118974460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).