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

C22H27N7O2 — CID 163218290

IUPACN-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
SMILESCOc1cccc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)c1
InChIInChI=1S/C22H27N7O2/c1-15(14-29-10-5-11-29)24-21(30)20-13-19(27-28(20)2)18-8-9-23-22(26-18)25-16-6-4-7-17(12-16)31-3/h4,6-9,12-13,15H,5,10-11,14H2,1-3H3,(H,24,30)(H,23,25,26)/t15-/m0/s1
InChIKeyHHTVRGGULXZWAQ-HNNXBMFYSA-N
MW421.51 g/mol
LogP2.45
Rot. Bonds8

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

N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 163218290) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
PubChem CID163218290
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC NameN-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide
SMILESCOc1cccc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)c1
InChIInChI=1S/C22H27N7O2/c1-15(14-29-10-5-11-29)24-21(30)20-13-19(27-28(20)2)18-8-9-23-22(26-18)25-16-6-4-7-17(12-16)31-3/h4,6-9,12-13,15H,5,10-11,14H2,1-3H3,(H,24,30)(H,23,25,26)/t15-/m0/s1
InChIKeyHHTVRGGULXZWAQ-HNNXBMFYSA-N
XLogP2.45
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide (CID 163218290) is N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide is COc1cccc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCC4)n(C)n3)n2)c1.
What is the InChIKey of N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is HHTVRGGULXZWAQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-15(14-29-10-5-11-29)24-21(30)20-13-19(27-28(20)2)18-8-9-23-22(26-18)25-16-6-4-7-17(12-16)31-3/h4,6-9,12-13,15H,5,10-11,14H2,1-3H3,(H,24,30)(H,23,25,26)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide?
N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 421.51 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 163218290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).