(2S)-N-methyl-2-[[4-[6-[5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-phenylpropanamide

C27H27N7O3 — CID 170384435

IUPAC(2S)-N-methyl-2-[[4-[6-[5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-phenylpropanamide
SMILESC[C@H](Nc1nccc(-c2cccc(-c3cc([C@@H]4CCN(C)C4=O)on3)n2)n1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C27H27N7O3/c1-17(25(35)34(3)18-8-5-4-6-9-18)29-27-28-14-12-22(31-27)20-10-7-11-21(30-20)23-16-24(37-32-23)19-13-15-33(2)26(19)36/h4-12,14,16-17,19H,13,15H2,1-3H3,(H,28,29,31)/t17-,19-/m0/s1
InChIKeyUTPCDQQZIUGUBS-HKUYNNGSSA-N
MW497.56 g/mol
LogP3.60
Rot. Bonds7

About (2S)-N-methyl-2-[[4-[6-[5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-phenylpropanamide

(2S)-N-methyl-2-[[4-[6-[5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-phenylpropanamide (PubChem CID 170384435) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is (2S)-N-methyl-2-[[4-[6-[5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-methyl-2-[[4-[6-[5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-phenylpropanamide
PubChem CID170384435
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Name(2S)-N-methyl-2-[[4-[6-[5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-phenylpropanamide
SMILESC[C@H](Nc1nccc(-c2cccc(-c3cc([C@@H]4CCN(C)C4=O)on3)n2)n1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C27H27N7O3/c1-17(25(35)34(3)18-8-5-4-6-9-18)29-27-28-14-12-22(31-27)20-10-7-11-21(30-20)23-16-24(37-32-23)19-13-15-33(2)26(19)36/h4-12,14,16-17,19H,13,15H2,1-3H3,(H,28,29,31)/t17-,19-/m0/s1
InChIKeyUTPCDQQZIUGUBS-HKUYNNGSSA-N
XLogP3.60
TPSA117.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-N-methyl-2-[[4-[6-[5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-2-[[4-[6-[5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-phenylpropanamide?
The IUPAC name of (2S)-N-methyl-2-[[4-[6-[5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-phenylpropanamide (CID 170384435) is (2S)-N-methyl-2-[[4-[6-[5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-phenylpropanamide.
What is the SMILES notation for (2S)-N-methyl-2-[[4-[6-[5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-phenylpropanamide?
The canonical SMILES for (2S)-N-methyl-2-[[4-[6-[5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-phenylpropanamide is C[C@H](Nc1nccc(-c2cccc(-c3cc([C@@H]4CCN(C)C4=O)on3)n2)n1)C(=O)N(C)c1ccccc1.
What is the InChIKey of (2S)-N-methyl-2-[[4-[6-[5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-phenylpropanamide?
The InChIKey is UTPCDQQZIUGUBS-HKUYNNGSSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-17(25(35)34(3)18-8-5-4-6-9-18)29-27-28-14-12-22(31-27)20-10-7-11-21(30-20)23-16-24(37-32-23)19-13-15-33(2)26(19)36/h4-12,14,16-17,19H,13,15H2,1-3H3,(H,28,29,31)/t17-,19-/m0/s1.
What are the key properties of (2S)-N-methyl-2-[[4-[6-[5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-phenylpropanamide?
(2S)-N-methyl-2-[[4-[6-[5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-phenylpropanamide has a molecular weight of 497.56 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-2-[[4-[6-[5-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]amino]-N-phenylpropanamide is sourced from PubChem (CID 170384435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).