N-[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]-2-(3-methylbutylamino)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide

C24H32F2N6O2 — CID 146001238

IUPACN-[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]-2-(3-methylbutylamino)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCC(C)CCNc1nc(C(=O)N[C@@H](C)C(=O)NCc2ccc(F)cc2F)cc(N2CCCC2)n1
InChIInChI=1S/C24H32F2N6O2/c1-15(2)8-9-27-24-30-20(13-21(31-24)32-10-4-5-11-32)23(34)29-16(3)22(33)28-14-17-6-7-18(25)12-19(17)26/h6-7,12-13,15-16H,4-5,8-11,14H2,1-3H3,(H,28,33)(H,29,34)(H,27,30,31)/t16-/m0/s1
InChIKeyUHKXMXJLVRANQJ-INIZCTEOSA-N
MW474.56 g/mol
LogP3.25
Rot. Bonds10

About N-[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]-2-(3-methylbutylamino)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide

N-[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]-2-(3-methylbutylamino)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 146001238) has the molecular formula C24H32F2N6O2 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]-2-(3-methylbutylamino)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]-2-(3-methylbutylamino)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID146001238
Molecular FormulaC24H32F2N6O2
Molecular Weight474.56 g/mol
Exact Mass474.26
IUPAC NameN-[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]-2-(3-methylbutylamino)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCC(C)CCNc1nc(C(=O)N[C@@H](C)C(=O)NCc2ccc(F)cc2F)cc(N2CCCC2)n1
InChIInChI=1S/C24H32F2N6O2/c1-15(2)8-9-27-24-30-20(13-21(31-24)32-10-4-5-11-32)23(34)29-16(3)22(33)28-14-17-6-7-18(25)12-19(17)26/h6-7,12-13,15-16H,4-5,8-11,14H2,1-3H3,(H,28,33)(H,29,34)(H,27,30,31)/t16-/m0/s1
InChIKeyUHKXMXJLVRANQJ-INIZCTEOSA-N
XLogP3.25
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]-2-(3-methylbutylamino)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]-2-(3-methylbutylamino)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 146001238) is N-[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]-2-(3-methylbutylamino)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]-2-(3-methylbutylamino)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]-2-(3-methylbutylamino)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide is CC(C)CCNc1nc(C(=O)N[C@@H](C)C(=O)NCc2ccc(F)cc2F)cc(N2CCCC2)n1.
What is the InChIKey of N-[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]-2-(3-methylbutylamino)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is UHKXMXJLVRANQJ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H32F2N6O2/c1-15(2)8-9-27-24-30-20(13-21(31-24)32-10-4-5-11-32)23(34)29-16(3)22(33)28-14-17-6-7-18(25)12-19(17)26/h6-7,12-13,15-16H,4-5,8-11,14H2,1-3H3,(H,28,33)(H,29,34)(H,27,30,31)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]-2-(3-methylbutylamino)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide?
N-[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]-2-(3-methylbutylamino)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 3.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2,4-difluorophenyl)methylamino]-1-oxopropan-2-yl]-2-(3-methylbutylamino)-6-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 146001238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).