N-cycloheptyl-4-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

C25H27N5 — CID 129206403

IUPACN-cycloheptyl-4-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESCc1ccc(-c2cnc3[nH]cc(-c4ccnc(NC5CCCCCC5)n4)c3c2)cc1
InChIInChI=1S/C25H27N5/c1-17-8-10-18(11-9-17)19-14-21-22(16-28-24(21)27-15-19)23-12-13-26-25(30-23)29-20-6-4-2-3-5-7-20/h8-16,20H,2-7H2,1H3,(H,27,28)(H,26,29,30)
InChIKeyCWVDOBLWAAJDHJ-UHFFFAOYSA-N
MW397.53 g/mol
LogP6.13
Rot. Bonds4

About N-cycloheptyl-4-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

N-cycloheptyl-4-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 129206403) has the molecular formula C25H27N5 and a molecular weight of 397.53 g/mol. Its IUPAC name is N-cycloheptyl-4-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-cycloheptyl-4-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
PubChem CID129206403
Molecular FormulaC25H27N5
Molecular Weight397.53 g/mol
Exact Mass397.23
IUPAC NameN-cycloheptyl-4-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESCc1ccc(-c2cnc3[nH]cc(-c4ccnc(NC5CCCCCC5)n4)c3c2)cc1
InChIInChI=1S/C25H27N5/c1-17-8-10-18(11-9-17)19-14-21-22(16-28-24(21)27-15-19)23-12-13-26-25(30-23)29-20-6-4-2-3-5-7-20/h8-16,20H,2-7H2,1H3,(H,27,28)(H,26,29,30)
InChIKeyCWVDOBLWAAJDHJ-UHFFFAOYSA-N
XLogP6.13
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.53
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cycloheptyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206420
N-cyclopropyl-4-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206885
N-cyclopropyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206903
4-[3-[2-(cyclopropylamino)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzaldehyde
CID 129206893
N-cycloheptyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206396
N-cyclopentyl-4-[5-(2-methylsulfanylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206908
4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 44623244
4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 91462753
(2R,3R)-3-[[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57388701
6-chloro-N-cyclohexyl-4-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
CID 87191460
4-(3-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenol
CID 174523287
4-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 129206992

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-4-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-cycloheptyl-4-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 129206403) is N-cycloheptyl-4-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-cycloheptyl-4-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-cycloheptyl-4-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is Cc1ccc(-c2cnc3[nH]cc(-c4ccnc(NC5CCCCCC5)n4)c3c2)cc1.
What is the InChIKey of N-cycloheptyl-4-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The InChIKey is CWVDOBLWAAJDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5/c1-17-8-10-18(11-9-17)19-14-21-22(16-28-24(21)27-15-19)23-12-13-26-25(30-23)29-20-6-4-2-3-5-7-20/h8-16,20H,2-7H2,1H3,(H,27,28)(H,26,29,30).
What are the key properties of N-cycloheptyl-4-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
N-cycloheptyl-4-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 397.53 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-4-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 129206403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).