N-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperazine-1-carboxamide

C21H25F2N7O — CID 162663975

IUPACN-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperazine-1-carboxamide
SMILESC[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)N3CCN(C)CC3)c2n1
InChIInChI=1S/C21H25F2N7O/c1-14(16-12-15(22)4-5-17(16)23)28(3)19-6-7-30-20(26-19)18(13-24-30)25-21(31)29-10-8-27(2)9-11-29/h4-7,12-14H,8-11H2,1-3H3,(H,25,31)/t14-/m1/s1
InChIKeyAKMHYAGNOVKYER-CQSZACIVSA-N
MW429.48 g/mol
LogP2.98
Rot. Bonds4

About N-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperazine-1-carboxamide

N-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperazine-1-carboxamide (PubChem CID 162663975) has the molecular formula C21H25F2N7O and a molecular weight of 429.48 g/mol. Its IUPAC name is N-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperazine-1-carboxamide
PubChem CID162663975
Molecular FormulaC21H25F2N7O
Molecular Weight429.48 g/mol
Exact Mass429.21
IUPAC NameN-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperazine-1-carboxamide
SMILESC[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)N3CCN(C)CC3)c2n1
InChIInChI=1S/C21H25F2N7O/c1-14(16-12-15(22)4-5-17(16)23)28(3)19-6-7-30-20(26-19)18(13-24-30)25-21(31)29-10-8-27(2)9-11-29/h4-7,12-14H,8-11H2,1-3H3,(H,25,31)/t14-/m1/s1
InChIKeyAKMHYAGNOVKYER-CQSZACIVSA-N
XLogP2.98
TPSA69.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperazine-1-carboxamide (CID 162663975) is N-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperazine-1-carboxamide is C[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)N3CCN(C)CC3)c2n1.
What is the InChIKey of N-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperazine-1-carboxamide?
The InChIKey is AKMHYAGNOVKYER-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25F2N7O/c1-14(16-12-15(22)4-5-17(16)23)28(3)19-6-7-30-20(26-19)18(13-24-30)25-21(31)29-10-8-27(2)9-11-29/h4-7,12-14H,8-11H2,1-3H3,(H,25,31)/t14-/m1/s1.
What are the key properties of N-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperazine-1-carboxamide?
N-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperazine-1-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 162663975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).