N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyrimidin-2-yl]cyclopropanecarboxamide

C25H28N8O — CID 68986806

IUPACN-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyrimidin-2-yl]cyclopropanecarboxamide
SMILESCc1cc(Nc2nccc(-c3cnc(NC(=O)C4CC4)nc3)n2)ccc1N1CC2CC1CN2C
InChIInChI=1S/C25H28N8O/c1-15-9-18(5-6-22(15)33-14-19-10-20(33)13-32(19)2)29-25-26-8-7-21(30-25)17-11-27-24(28-12-17)31-23(34)16-3-4-16/h5-9,11-12,16,19-20H,3-4,10,13-14H2,1-2H3,(H,26,29,30)(H,27,28,31,34)
InChIKeyFHCNPZTUDGGUPZ-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.23
Rot. Bonds6

About N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyrimidin-2-yl]cyclopropanecarboxamide

N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyrimidin-2-yl]cyclopropanecarboxamide (PubChem CID 68986806) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyrimidin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyrimidin-2-yl]cyclopropanecarboxamide
PubChem CID68986806
Molecular FormulaC25H28N8O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC NameN-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyrimidin-2-yl]cyclopropanecarboxamide
SMILESCc1cc(Nc2nccc(-c3cnc(NC(=O)C4CC4)nc3)n2)ccc1N1CC2CC1CN2C
InChIInChI=1S/C25H28N8O/c1-15-9-18(5-6-22(15)33-14-19-10-20(33)13-32(19)2)29-25-26-8-7-21(30-25)17-11-27-24(28-12-17)31-23(34)16-3-4-16/h5-9,11-12,16,19-20H,3-4,10,13-14H2,1-2H3,(H,26,29,30)(H,27,28,31,34)
InChIKeyFHCNPZTUDGGUPZ-UHFFFAOYSA-N
XLogP3.23
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyrimidin-2-yl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]acetamide
CID 68989580
N-methyl-5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyridine-2-carboxamide
CID 68983580
1-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 68987479
7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 68989504
2-cyclopropyl-2-[4-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 68988068
N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 68989371
4-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-N-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrimidin-2-amine
CID 68983892
1-cyclopropyl-3-[4-[2-[[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]urea
CID 68984298
7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 68983541
4-[6-(dimethylamino)-3-pyridinyl]-N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrimidin-2-amine
CID 68985183
1-[4-[5-[2-[3-fluoro-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 143849980
N-[3-fluoro-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-amine
CID 68989466

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyrimidin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyrimidin-2-yl]cyclopropanecarboxamide (CID 68986806) is N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyrimidin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyrimidin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyrimidin-2-yl]cyclopropanecarboxamide is Cc1cc(Nc2nccc(-c3cnc(NC(=O)C4CC4)nc3)n2)ccc1N1CC2CC1CN2C.
What is the InChIKey of N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyrimidin-2-yl]cyclopropanecarboxamide?
The InChIKey is FHCNPZTUDGGUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O/c1-15-9-18(5-6-22(15)33-14-19-10-20(33)13-32(19)2)29-25-26-8-7-21(30-25)17-11-27-24(28-12-17)31-23(34)16-3-4-16/h5-9,11-12,16,19-20H,3-4,10,13-14H2,1-2H3,(H,26,29,30)(H,27,28,31,34).
What are the key properties of N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyrimidin-2-yl]cyclopropanecarboxamide?
N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyrimidin-2-yl]cyclopropanecarboxamide has a molecular weight of 456.55 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]pyrimidin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 68986806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).