N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide

C20H27N9O — CID 163218141

IUPACN-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
SMILESCc1cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)nn1C
InChIInChI=1S/C20H27N9O/c1-13(12-29-8-5-9-29)22-19(30)17-11-16(25-28(17)4)15-6-7-21-20(23-15)24-18-10-14(2)27(3)26-18/h6-7,10-11,13H,5,8-9,12H2,1-4H3,(H,22,30)(H,21,23,24,26)/t13-/m0/s1
InChIKeyVSLNDMUOKXEGHN-ZDUSSCGKSA-N
MW409.50 g/mol
LogP1.49
Rot. Bonds7

About N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide

N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 163218141) has the molecular formula C20H27N9O and a molecular weight of 409.50 g/mol. Its IUPAC name is N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
PubChem CID163218141
Molecular FormulaC20H27N9O
Molecular Weight409.50 g/mol
Exact Mass409.23
IUPAC NameN-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
SMILESCc1cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)nn1C
InChIInChI=1S/C20H27N9O/c1-13(12-29-8-5-9-29)22-19(30)17-11-16(25-28(17)4)15-6-7-21-20(23-15)24-18-10-14(2)27(3)26-18/h6-7,10-11,13H,5,8-9,12H2,1-4H3,(H,22,30)(H,21,23,24,26)/t13-/m0/s1
InChIKeyVSLNDMUOKXEGHN-ZDUSSCGKSA-N
XLogP1.49
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide (CID 163218141) is N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide is Cc1cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)nn1C.
What is the InChIKey of N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is VSLNDMUOKXEGHN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H27N9O/c1-13(12-29-8-5-9-29)22-19(30)17-11-16(25-28(17)4)15-6-7-21-20(23-15)24-18-10-14(2)27(3)26-18/h6-7,10-11,13H,5,8-9,12H2,1-4H3,(H,22,30)(H,21,23,24,26)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 409.50 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 163218141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).