N-cyclopentyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-propylpyrimidin-2-amine

C24H28N6O — CID 139336037

IUPACN-cyclopentyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-propylpyrimidin-2-amine
SMILESCCCc1cnc(NC2CCCC2)nc1-c1c[nH]c2nc(-c3c(C)noc3C)ccc12
InChIInChI=1S/C24H28N6O/c1-4-7-16-12-26-24(27-17-8-5-6-9-17)29-22(16)19-13-25-23-18(19)10-11-20(28-23)21-14(2)30-31-15(21)3/h10-13,17H,4-9H2,1-3H3,(H,25,28)(H,26,27,29)
InChIKeyISYABYWJIOGUQJ-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.60
Rot. Bonds6

About N-cyclopentyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-propylpyrimidin-2-amine

N-cyclopentyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-propylpyrimidin-2-amine (PubChem CID 139336037) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is N-cyclopentyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-propylpyrimidin-2-amine.

Molecular Properties

Compound NameN-cyclopentyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-propylpyrimidin-2-amine
PubChem CID139336037
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC NameN-cyclopentyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-propylpyrimidin-2-amine
SMILESCCCc1cnc(NC2CCCC2)nc1-c1c[nH]c2nc(-c3c(C)noc3C)ccc12
InChIInChI=1S/C24H28N6O/c1-4-7-16-12-26-24(27-17-8-5-6-9-17)29-22(16)19-13-25-23-18(19)10-11-20(28-23)21-14(2)30-31-15(21)3/h10-13,17H,4-9H2,1-3H3,(H,25,28)(H,26,27,29)
InChIKeyISYABYWJIOGUQJ-UHFFFAOYSA-N
XLogP5.60
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-propylpyrimidin-2-amine?
The IUPAC name of N-cyclopentyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-propylpyrimidin-2-amine (CID 139336037) is N-cyclopentyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-propylpyrimidin-2-amine.
What is the SMILES notation for N-cyclopentyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-propylpyrimidin-2-amine?
The canonical SMILES for N-cyclopentyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-propylpyrimidin-2-amine is CCCc1cnc(NC2CCCC2)nc1-c1c[nH]c2nc(-c3c(C)noc3C)ccc12.
What is the InChIKey of N-cyclopentyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-propylpyrimidin-2-amine?
The InChIKey is ISYABYWJIOGUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-4-7-16-12-26-24(27-17-8-5-6-9-17)29-22(16)19-13-25-23-18(19)10-11-20(28-23)21-14(2)30-31-15(21)3/h10-13,17H,4-9H2,1-3H3,(H,25,28)(H,26,27,29).
What are the key properties of N-cyclopentyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-propylpyrimidin-2-amine?
N-cyclopentyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-propylpyrimidin-2-amine has a molecular weight of 416.53 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-propylpyrimidin-2-amine is sourced from PubChem (CID 139336037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).