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

C22H26ClN5O2 — CID 91899307

IUPACN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(NCC(C)C)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIInChI=1S/C22H26ClN5O2/c1-13(2)9-25-22-26-10-14(3)20(28-22)16-8-18(24-11-16)21(30)27-19(12-29)15-5-4-6-17(23)7-15/h4-8,10-11,13,19,24,29H,9,12H2,1-3H3,(H,27,30)(H,25,26,28)/t19-/m1/s1
InChIKeyHYQZDLNOKXBOAN-LJQANCHMSA-N
MW427.94 g/mol
LogP3.96
Rot. Bonds8

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

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 91899307) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID91899307
Molecular FormulaC22H26ClN5O2
Molecular Weight427.94 g/mol
Exact Mass427.18
IUPAC NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(NCC(C)C)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIInChI=1S/C22H26ClN5O2/c1-13(2)9-25-22-26-10-14(3)20(28-22)16-8-18(24-11-16)21(30)27-19(12-29)15-5-4-6-17(23)7-15/h4-8,10-11,13,19,24,29H,9,12H2,1-3H3,(H,27,30)(H,25,26,28)/t19-/m1/s1
InChIKeyHYQZDLNOKXBOAN-LJQANCHMSA-N
XLogP3.96
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[(1s)-1-(3-Chlorophenyl)-2-Hydroxyethyl]-8-[2-(Tetrahydro-2h-Pyran-4-Ylamino)pyrimidin-4-Yl]-2,3,4,5-Tetrahydro-1h-Pyrrolo[1,2-A][1,4]diazepin-1-One
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide (CID 91899307) is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide is Cc1cnc(NCC(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-(2-methylpropylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is HYQZDLNOKXBOAN-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26ClN5O2/c1-13(2)9-25-22-26-10-14(3)20(28-22)16-8-18(24-11-16)21(30)27-19(12-29)15-5-4-6-17(23)7-15/h4-8,10-11,13,19,24,29H,9,12H2,1-3H3,(H,27,30)(H,25,26,28)/t19-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 427.94 g/mol, XLogP of 3.96, 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-(2-methylpropylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 91899307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).