N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide

C21H30ClN7O2 — CID 122635445

IUPACN-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide
SMILESCc1nc(N)c(CCC2CCCN(C(=O)[C@H](C)NC(=O)c3ccn(C)n3)CC2)c(Cl)n1
InChIInChI=1S/C21H30ClN7O2/c1-13(24-20(30)17-9-11-28(3)27-17)21(31)29-10-4-5-15(8-12-29)6-7-16-18(22)25-14(2)26-19(16)23/h9,11,13,15H,4-8,10,12H2,1-3H3,(H,24,30)(H2,23,25,26)/t13-,15?/m0/s1
InChIKeyCSQXOPDIIUVMQQ-CFMCSPIPSA-N
MW447.97 g/mol
LogP2.13
Rot. Bonds6

About N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide

N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 122635445) has the molecular formula C21H30ClN7O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide
PubChem CID122635445
Molecular FormulaC21H30ClN7O2
Molecular Weight447.97 g/mol
Exact Mass447.21
IUPAC NameN-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide
SMILESCc1nc(N)c(CCC2CCCN(C(=O)[C@H](C)NC(=O)c3ccn(C)n3)CC2)c(Cl)n1
InChIInChI=1S/C21H30ClN7O2/c1-13(24-20(30)17-9-11-28(3)27-17)21(31)29-10-4-5-15(8-12-29)6-7-16-18(22)25-14(2)26-19(16)23/h9,11,13,15H,4-8,10,12H2,1-3H3,(H,24,30)(H2,23,25,26)/t13-,15?/m0/s1
InChIKeyCSQXOPDIIUVMQQ-CFMCSPIPSA-N
XLogP2.13
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

methyl N-[1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 122635435
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-2-methyl-4-(2-methyl-1,3-oxazol-4-yl)butane-1,4-dione
CID 148833720
(2S)-2-amino-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]propan-1-one;dihydrochloride
CID 131732849
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(1,3-dimethylpyrazol-4-yl)-2-methylbutane-1,4-dione
CID 157405215
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(4-methoxyphenyl)-2-methylbutane-1,4-dione
CID 160526661
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(2-ethylpyrazol-3-yl)-2-methylbutane-1,4-dione
CID 159743248
1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(1-methylpyrrol-2-yl)butane-1,4-dione
CID 149482336
2-chloro-N-[(2S)-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 24571458
1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(2-methylpyrazol-3-yl)butane-1,4-dione
CID 158047594
1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-2-(methylamino)propan-1-one
CID 137381034
5-amino-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyridine-2-carboxamide
CID 81315636
N-(1-oxo-1-piperidin-1-ylpropan-2-yl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 75358425

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide (CID 122635445) is N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide is Cc1nc(N)c(CCC2CCCN(C(=O)[C@H](C)NC(=O)c3ccn(C)n3)CC2)c(Cl)n1.
What is the InChIKey of N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide?
The InChIKey is CSQXOPDIIUVMQQ-CFMCSPIPSA-N. The full InChI is InChI=1S/C21H30ClN7O2/c1-13(24-20(30)17-9-11-28(3)27-17)21(31)29-10-4-5-15(8-12-29)6-7-16-18(22)25-14(2)26-19(16)23/h9,11,13,15H,4-8,10,12H2,1-3H3,(H,24,30)(H2,23,25,26)/t13-,15?/m0/s1.
What are the key properties of N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide?
N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 447.97 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 122635445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).