4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-N-methyl-1H-pyrrole-2-carboxamide

C21H24ClN5O2 — CID 70701879

IUPAC4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-N-methyl-1H-pyrrole-2-carboxamide
SMILESCC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N(C)[C@H](CO)c3ccccc3)c2)n1
InChIInChI=1S/C21H24ClN5O2/c1-13(2)25-21-24-11-16(22)19(26-21)15-9-17(23-10-15)20(29)27(3)18(12-28)14-7-5-4-6-8-14/h4-11,13,18,23,28H,12H2,1-3H3,(H,24,25,26)/t18-/m1/s1
InChIKeyVUBUDMRKXHYWIS-GOSISDBHSA-N
MW413.91 g/mol
LogP3.75
Rot. Bonds7

About 4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-N-methyl-1H-pyrrole-2-carboxamide

4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-N-methyl-1H-pyrrole-2-carboxamide (PubChem CID 70701879) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is 4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-N-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-N-methyl-1H-pyrrole-2-carboxamide
PubChem CID70701879
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Name4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-N-methyl-1H-pyrrole-2-carboxamide
SMILESCC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N(C)[C@H](CO)c3ccccc3)c2)n1
InChIInChI=1S/C21H24ClN5O2/c1-13(2)25-21-24-11-16(22)19(26-21)15-9-17(23-10-15)20(29)27(3)18(12-28)14-7-5-4-6-8-14/h4-11,13,18,23,28H,12H2,1-3H3,(H,24,25,26)/t18-/m1/s1
InChIKeyVUBUDMRKXHYWIS-GOSISDBHSA-N
XLogP3.75
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-N-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-N-methyl-1H-pyrrole-2-carboxamide (CID 70701879) is 4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-N-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-N-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-N-methyl-1H-pyrrole-2-carboxamide is CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)N(C)[C@H](CO)c3ccccc3)c2)n1.
What is the InChIKey of 4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-N-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is VUBUDMRKXHYWIS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-13(2)25-21-24-11-16(22)19(26-21)15-9-17(23-10-15)20(29)27(3)18(12-28)14-7-5-4-6-8-14/h4-11,13,18,23,28H,12H2,1-3H3,(H,24,25,26)/t18-/m1/s1.
What are the key properties of 4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-N-methyl-1H-pyrrole-2-carboxamide?
4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-N-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 413.91 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-N-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 70701879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).