N-[(2S)-1-[4-[2-(2,4-diamino-6-chloropyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide

C19H27ClN8O2 — CID 162645924

IUPACN-[(2S)-1-[4-[2-(2,4-diamino-6-chloropyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide
SMILESC[C@H](NC(=O)c1ccn(C)n1)C(=O)N1CCC(CCc2c(N)nc(N)nc2Cl)CC1
InChIInChI=1S/C19H27ClN8O2/c1-11(23-17(29)14-7-8-27(2)26-14)18(30)28-9-5-12(6-10-28)3-4-13-15(20)24-19(22)25-16(13)21/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,23,29)(H4,21,22,24,25)/t11-/m0/s1
InChIKeyDDNFORUESGOAET-NSHDSACASA-N
MW434.93 g/mol
LogP1.02
Rot. Bonds6

About N-[(2S)-1-[4-[2-(2,4-diamino-6-chloropyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide

N-[(2S)-1-[4-[2-(2,4-diamino-6-chloropyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 162645924) has the molecular formula C19H27ClN8O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is N-[(2S)-1-[4-[2-(2,4-diamino-6-chloropyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[2-(2,4-diamino-6-chloropyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide
PubChem CID162645924
Molecular FormulaC19H27ClN8O2
Molecular Weight434.93 g/mol
Exact Mass434.19
IUPAC NameN-[(2S)-1-[4-[2-(2,4-diamino-6-chloropyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide
SMILESC[C@H](NC(=O)c1ccn(C)n1)C(=O)N1CCC(CCc2c(N)nc(N)nc2Cl)CC1
InChIInChI=1S/C19H27ClN8O2/c1-11(23-17(29)14-7-8-27(2)26-14)18(30)28-9-5-12(6-10-28)3-4-13-15(20)24-19(22)25-16(13)21/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,23,29)(H4,21,22,24,25)/t11-/m0/s1
InChIKeyDDNFORUESGOAET-NSHDSACASA-N
XLogP1.02
TPSA145.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-1-[4-[2-(2,4-diamino-6-chloropyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[2-(2,4-diamino-6-chloropyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[4-[2-(2,4-diamino-6-chloropyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide (CID 162645924) is N-[(2S)-1-[4-[2-(2,4-diamino-6-chloropyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-[2-(2,4-diamino-6-chloropyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-[2-(2,4-diamino-6-chloropyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide is C[C@H](NC(=O)c1ccn(C)n1)C(=O)N1CCC(CCc2c(N)nc(N)nc2Cl)CC1.
What is the InChIKey of N-[(2S)-1-[4-[2-(2,4-diamino-6-chloropyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide?
The InChIKey is DDNFORUESGOAET-NSHDSACASA-N. The full InChI is InChI=1S/C19H27ClN8O2/c1-11(23-17(29)14-7-8-27(2)26-14)18(30)28-9-5-12(6-10-28)3-4-13-15(20)24-19(22)25-16(13)21/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,23,29)(H4,21,22,24,25)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[2-(2,4-diamino-6-chloropyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide?
N-[(2S)-1-[4-[2-(2,4-diamino-6-chloropyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 434.93 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[2-(2,4-diamino-6-chloropyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 162645924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).