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

C28H32N6O — CID 68988068

IUPAC2-cyclopropyl-2-[4-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]phenyl]acetamide
SMILESCc1cc(Nc2nccc(-c3ccc(C(C(N)=O)C4CC4)cc3)n2)ccc1N1CC2CC1CN2C
InChIInChI=1S/C28H32N6O/c1-17-13-21(9-10-25(17)34-16-22-14-23(34)15-33(22)2)31-28-30-12-11-24(32-28)18-3-5-19(6-4-18)26(27(29)35)20-7-8-20/h3-6,9-13,20,22-23,26H,7-8,14-16H2,1-2H3,(H2,29,35)(H,30,31,32)
InChIKeyCBCFSDYEBILCEP-UHFFFAOYSA-N
MW468.61 g/mol
LogP4.07
Rot. Bonds7

About 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

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 (PubChem CID 68988068) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-cyclopropyl-2-[4-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]phenyl]acetamide
PubChem CID68988068
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Name2-cyclopropyl-2-[4-[2-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]phenyl]acetamide
SMILESCc1cc(Nc2nccc(-c3ccc(C(C(N)=O)C4CC4)cc3)n2)ccc1N1CC2CC1CN2C
InChIInChI=1S/C28H32N6O/c1-17-13-21(9-10-25(17)34-16-22-14-23(34)15-33(22)2)31-28-30-12-11-24(32-28)18-3-5-19(6-4-18)26(27(29)35)20-7-8-20/h3-6,9-13,20,22-23,26H,7-8,14-16H2,1-2H3,(H2,29,35)(H,30,31,32)
InChIKeyCBCFSDYEBILCEP-UHFFFAOYSA-N
XLogP4.07
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
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
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
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
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
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-(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
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
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
4-[4-(dimethylamino)phenyl]-N-[5-methyl-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]pyrimidin-2-amine
CID 141246971

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2nccc(-c3ccc(C(C(N)=O)C4CC4)cc3)n2)ccc1N1CC2CC1CN2C.
What is the InChIKey of 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?
The InChIKey is CBCFSDYEBILCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O/c1-17-13-21(9-10-25(17)34-16-22-14-23(34)15-33(22)2)31-28-30-12-11-24(32-28)18-3-5-19(6-4-18)26(27(29)35)20-7-8-20/h3-6,9-13,20,22-23,26H,7-8,14-16H2,1-2H3,(H2,29,35)(H,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 468.61 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68988068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).