N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-4-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]pyrrole-2-carboxamide

C23H27N5O3 — CID 70701876

IUPACN-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-4-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]pyrrole-2-carboxamide
SMILESCc1cnc(N[C@H]2CCOC2)nc1-c1cc(C(=O)N[C@H](CO)c2ccccc2)n(C)c1
InChIInChI=1S/C23H27N5O3/c1-15-11-24-23(25-18-8-9-31-14-18)27-21(15)17-10-20(28(2)12-17)22(30)26-19(13-29)16-6-4-3-5-7-16/h3-7,10-12,18-19,29H,8-9,13-14H2,1-2H3,(H,26,30)(H,24,25,27)/t18-,19+/m0/s1
InChIKeyOFOSOKUJBRKSOV-RBUKOAKNSA-N
MW421.50 g/mol
LogP2.45
Rot. Bonds7

About N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-4-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]pyrrole-2-carboxamide

N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-4-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]pyrrole-2-carboxamide (PubChem CID 70701876) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-4-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-4-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]pyrrole-2-carboxamide
PubChem CID70701876
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC NameN-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-4-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]pyrrole-2-carboxamide
SMILESCc1cnc(N[C@H]2CCOC2)nc1-c1cc(C(=O)N[C@H](CO)c2ccccc2)n(C)c1
InChIInChI=1S/C23H27N5O3/c1-15-11-24-23(25-18-8-9-31-14-18)27-21(15)17-10-20(28(2)12-17)22(30)26-19(13-29)16-6-4-3-5-7-16/h3-7,10-12,18-19,29H,8-9,13-14H2,1-2H3,(H,26,30)(H,24,25,27)/t18-,19+/m0/s1
InChIKeyOFOSOKUJBRKSOV-RBUKOAKNSA-N
XLogP2.45
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-4-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-4-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]pyrrole-2-carboxamide (CID 70701876) is N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-4-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-4-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-4-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]pyrrole-2-carboxamide is Cc1cnc(N[C@H]2CCOC2)nc1-c1cc(C(=O)N[C@H](CO)c2ccccc2)n(C)c1.
What is the InChIKey of N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-4-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]pyrrole-2-carboxamide?
The InChIKey is OFOSOKUJBRKSOV-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-15-11-24-23(25-18-8-9-31-14-18)27-21(15)17-10-20(28(2)12-17)22(30)26-19(13-29)16-6-4-3-5-7-16/h3-7,10-12,18-19,29H,8-9,13-14H2,1-2H3,(H,26,30)(H,24,25,27)/t18-,19+/m0/s1.
What are the key properties of N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-4-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]pyrrole-2-carboxamide?
N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-4-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]pyrrole-2-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-1-phenylethyl]-1-methyl-4-[5-methyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 70701876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).