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

C20H28ClN7O2 — CID 122635443

IUPACN-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCc1nc(N)c(CCC2CCN(C(=O)[C@H](C)NC(=O)c3ccnn3C)CC2)c(Cl)n1
InChIInChI=1S/C20H28ClN7O2/c1-12(24-19(29)16-6-9-23-27(16)3)20(30)28-10-7-14(8-11-28)4-5-15-17(21)25-13(2)26-18(15)22/h6,9,12,14H,4-5,7-8,10-11H2,1-3H3,(H,24,29)(H2,22,25,26)/t12-/m0/s1
InChIKeyLOOBUNKZIGSHBZ-LBPRGKRZSA-N
MW433.94 g/mol
LogP1.74
Rot. Bonds6

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

N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 122635443) 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-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
PubChem CID122635443
Molecular FormulaC20H28ClN7O2
Molecular Weight433.94 g/mol
Exact Mass433.20
IUPAC NameN-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCc1nc(N)c(CCC2CCN(C(=O)[C@H](C)NC(=O)c3ccnn3C)CC2)c(Cl)n1
InChIInChI=1S/C20H28ClN7O2/c1-12(24-19(29)16-6-9-23-27(16)3)20(30)28-10-7-14(8-11-28)4-5-15-17(21)25-13(2)26-18(15)22/h6,9,12,14H,4-5,7-8,10-11H2,1-3H3,(H,24,29)(H2,22,25,26)/t12-/m0/s1
InChIKeyLOOBUNKZIGSHBZ-LBPRGKRZSA-N
XLogP1.74
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 122635443) is N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is Cc1nc(N)c(CCC2CCN(C(=O)[C@H](C)NC(=O)c3ccnn3C)CC2)c(Cl)n1.
What is the InChIKey of N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is LOOBUNKZIGSHBZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H28ClN7O2/c1-12(24-19(29)16-6-9-23-27(16)3)20(30)28-10-7-14(8-11-28)4-5-15-17(21)25-13(2)26-18(15)22/h6,9,12,14H,4-5,7-8,10-11H2,1-3H3,(H,24,29)(H2,22,25,26)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 433.94 g/mol, XLogP of 1.74, 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]piperidin-1-yl]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 122635443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).