N-[(2S)-1-[4-[2-(4-amino-2-chloro-6-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-methyl-1H-pyrazole-4-carboxamide

C20H28ClN7O2 — CID 134347141

IUPACN-[(2S)-1-[4-[2-(4-amino-2-chloro-6-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1nc(Cl)nc(N)c1CCC1CCN(C(=O)[C@H](C)NC(=O)c2cn[nH]c2C)CC1
InChIInChI=1S/C20H28ClN7O2/c1-11-15(17(22)26-20(21)25-11)5-4-14-6-8-28(9-7-14)19(30)13(3)24-18(29)16-10-23-27-12(16)2/h10,13-14H,4-9H2,1-3H3,(H,23,27)(H,24,29)(H2,22,25,26)/t13-/m0/s1
InChIKeyXMPTZLSWBARYOE-ZDUSSCGKSA-N
MW433.94 g/mol
LogP2.04
Rot. Bonds6

About N-[(2S)-1-[4-[2-(4-amino-2-chloro-6-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-methyl-1H-pyrazole-4-carboxamide

N-[(2S)-1-[4-[2-(4-amino-2-chloro-6-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-methyl-1H-pyrazole-4-carboxamide (PubChem CID 134347141) has the molecular formula C20H28ClN7O2 and a molecular weight of 433.94 g/mol. Its IUPAC name is N-[(2S)-1-[4-[2-(4-amino-2-chloro-6-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[2-(4-amino-2-chloro-6-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-methyl-1H-pyrazole-4-carboxamide
PubChem CID134347141
Molecular FormulaC20H28ClN7O2
Molecular Weight433.94 g/mol
Exact Mass433.20
IUPAC NameN-[(2S)-1-[4-[2-(4-amino-2-chloro-6-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1nc(Cl)nc(N)c1CCC1CCN(C(=O)[C@H](C)NC(=O)c2cn[nH]c2C)CC1
InChIInChI=1S/C20H28ClN7O2/c1-11-15(17(22)26-20(21)25-11)5-4-14-6-8-28(9-7-14)19(30)13(3)24-18(29)16-10-23-27-12(16)2/h10,13-14H,4-9H2,1-3H3,(H,23,27)(H,24,29)(H2,22,25,26)/t13-/m0/s1
InChIKeyXMPTZLSWBARYOE-ZDUSSCGKSA-N
XLogP2.04
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[2-(4-amino-2-chloro-6-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-[4-[2-(4-amino-2-chloro-6-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-methyl-1H-pyrazole-4-carboxamide (CID 134347141) is N-[(2S)-1-[4-[2-(4-amino-2-chloro-6-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-[2-(4-amino-2-chloro-6-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-[2-(4-amino-2-chloro-6-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-methyl-1H-pyrazole-4-carboxamide is Cc1nc(Cl)nc(N)c1CCC1CCN(C(=O)[C@H](C)NC(=O)c2cn[nH]c2C)CC1.
What is the InChIKey of N-[(2S)-1-[4-[2-(4-amino-2-chloro-6-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is XMPTZLSWBARYOE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H28ClN7O2/c1-11-15(17(22)26-20(21)25-11)5-4-14-6-8-28(9-7-14)19(30)13(3)24-18(29)16-10-23-27-12(16)2/h10,13-14H,4-9H2,1-3H3,(H,23,27)(H,24,29)(H2,22,25,26)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[2-(4-amino-2-chloro-6-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-methyl-1H-pyrazole-4-carboxamide?
N-[(2S)-1-[4-[2-(4-amino-2-chloro-6-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 433.94 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[2-(4-amino-2-chloro-6-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-5-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 134347141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).