N-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine

C24H28N6O — CID 68984822

IUPACN-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine
SMILESCCCNc1ccc(-c2ccnc(Nc3ccc(N4CC5CC4CO5)c(C)c3)n2)cn1
InChIInChI=1S/C24H28N6O/c1-3-9-25-23-7-4-17(13-27-23)21-8-10-26-24(29-21)28-18-5-6-22(16(2)11-18)30-14-20-12-19(30)15-31-20/h4-8,10-11,13,19-20H,3,9,12,14-15H2,1-2H3,(H,25,27)(H,26,28,29)
InChIKeyWWQUPCOABZKKEU-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.39
Rot. Bonds7

About N-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine

N-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine (PubChem CID 68984822) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine
PubChem CID68984822
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC NameN-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine
SMILESCCCNc1ccc(-c2ccnc(Nc3ccc(N4CC5CC4CO5)c(C)c3)n2)cn1
InChIInChI=1S/C24H28N6O/c1-3-9-25-23-7-4-17(13-27-23)21-8-10-26-24(29-21)28-18-5-6-22(16(2)11-18)30-14-20-12-19(30)15-31-20/h4-8,10-11,13,19-20H,3,9,12,14-15H2,1-2H3,(H,25,27)(H,26,28,29)
InChIKeyWWQUPCOABZKKEU-UHFFFAOYSA-N
XLogP4.39
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N',N'-dimethyl-N-[5-[2-[3-methyl-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]pyrimidin-4-yl]-2-pyridinyl]propane-1,3-diamine
CID 68983725
N-[3-methyl-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine
CID 68987485
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
7-[2-[4-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]pyrimidin-4-yl]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 68984008
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
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
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
N-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]pyrimidin-2-amine
CID 68983451
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
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
4-[[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)quinazolin-6-yl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
CID 169265881

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine?
The IUPAC name of N-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine (CID 68984822) is N-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for N-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for N-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine is CCCNc1ccc(-c2ccnc(Nc3ccc(N4CC5CC4CO5)c(C)c3)n2)cn1.
What is the InChIKey of N-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine?
The InChIKey is WWQUPCOABZKKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-3-9-25-23-7-4-17(13-27-23)21-8-10-26-24(29-21)28-18-5-6-22(16(2)11-18)30-14-20-12-19(30)15-31-20/h4-8,10-11,13,19-20H,3,9,12,14-15H2,1-2H3,(H,25,27)(H,26,28,29).
What are the key properties of N-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine?
N-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine has a molecular weight of 416.53 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]-4-[6-(propylamino)-3-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 68984822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).