N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide

C23H28ClN5O2 — CID 91899346

IUPACN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(N[C@H](C)C(C)C)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIInChI=1S/C23H28ClN5O2/c1-13(2)15(4)27-23-26-10-14(3)21(29-23)17-9-19(25-11-17)22(31)28-20(12-30)16-6-5-7-18(24)8-16/h5-11,13,15,20,25,30H,12H2,1-4H3,(H,28,31)(H,26,27,29)/t15-,20-/m1/s1
InChIKeyISHXUQAASFYIEO-FOIQADDNSA-N
MW441.96 g/mol
LogP4.35
Rot. Bonds8

About N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 91899346) has the molecular formula C23H28ClN5O2 and a molecular weight of 441.96 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID91899346
Molecular FormulaC23H28ClN5O2
Molecular Weight441.96 g/mol
Exact Mass441.19
IUPAC NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(N[C@H](C)C(C)C)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIInChI=1S/C23H28ClN5O2/c1-13(2)15(4)27-23-26-10-14(3)21(29-23)17-9-19(25-11-17)22(31)28-20(12-30)16-6-5-7-18(24)8-16/h5-11,13,15,20,25,30H,12H2,1-4H3,(H,28,31)(H,26,27,29)/t15-,20-/m1/s1
InChIKeyISHXUQAASFYIEO-FOIQADDNSA-N
XLogP4.35
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide (CID 91899346) is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide is Cc1cnc(N[C@H](C)C(C)C)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is ISHXUQAASFYIEO-FOIQADDNSA-N. The full InChI is InChI=1S/C23H28ClN5O2/c1-13(2)15(4)27-23-26-10-14(3)21(29-23)17-9-19(25-11-17)22(31)28-20(12-30)16-6-5-7-18(24)8-16/h5-11,13,15,20,25,30H,12H2,1-4H3,(H,28,31)(H,26,27,29)/t15-,20-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 441.96 g/mol, XLogP of 4.35, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 91899346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).