N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-4,4-difluoropiperidine-1-carboxamide

C21H31F2N7O2 — CID 146194096

IUPACN-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-4,4-difluoropiperidine-1-carboxamide
SMILESCc1nc(NC2CC(NC(=O)N3CCC(F)(F)CC3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C21H31F2N7O2/c1-11(2)16-18(31)27-15-12(3)24-19(28-17(15)29(16)4)25-13-9-14(10-13)26-20(32)30-7-5-21(22,23)6-8-30/h11,13-14,16H,5-10H2,1-4H3,(H,26,32)(H,27,31)(H,24,25,28)
InChIKeyKNBQQWYVOKNQEA-UHFFFAOYSA-N
MW451.52 g/mol
LogP2.58
Rot. Bonds4

About N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-4,4-difluoropiperidine-1-carboxamide

N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-4,4-difluoropiperidine-1-carboxamide (PubChem CID 146194096) has the molecular formula C21H31F2N7O2 and a molecular weight of 451.52 g/mol. Its IUPAC name is N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-4,4-difluoropiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-4,4-difluoropiperidine-1-carboxamide
PubChem CID146194096
Molecular FormulaC21H31F2N7O2
Molecular Weight451.52 g/mol
Exact Mass451.25
IUPAC NameN-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-4,4-difluoropiperidine-1-carboxamide
SMILESCc1nc(NC2CC(NC(=O)N3CCC(F)(F)CC3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C21H31F2N7O2/c1-11(2)16-18(31)27-15-12(3)24-19(28-17(15)29(16)4)25-13-9-14(10-13)26-20(32)30-7-5-21(22,23)6-8-30/h11,13-14,16H,5-10H2,1-4H3,(H,26,32)(H,27,31)(H,24,25,28)
InChIKeyKNBQQWYVOKNQEA-UHFFFAOYSA-N
XLogP2.58
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-4,4-difluoropiperidine-1-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-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-4,4-difluoropiperidine-1-carboxamide?
The IUPAC name of N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-4,4-difluoropiperidine-1-carboxamide (CID 146194096) is N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-4,4-difluoropiperidine-1-carboxamide.
What is the SMILES notation for N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-4,4-difluoropiperidine-1-carboxamide?
The canonical SMILES for N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-4,4-difluoropiperidine-1-carboxamide is Cc1nc(NC2CC(NC(=O)N3CCC(F)(F)CC3)C2)nc2c1NC(=O)C(C(C)C)N2C.
What is the InChIKey of N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-4,4-difluoropiperidine-1-carboxamide?
The InChIKey is KNBQQWYVOKNQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N7O2/c1-11(2)16-18(31)27-15-12(3)24-19(28-17(15)29(16)4)25-13-9-14(10-13)26-20(32)30-7-5-21(22,23)6-8-30/h11,13-14,16H,5-10H2,1-4H3,(H,26,32)(H,27,31)(H,24,25,28).
What are the key properties of N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-4,4-difluoropiperidine-1-carboxamide?
N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-4,4-difluoropiperidine-1-carboxamide has a molecular weight of 451.52 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-4,4-difluoropiperidine-1-carboxamide is sourced from PubChem (CID 146194096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).