N-[4-[(cyclopentylamino)methyl]phenyl]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-amine

C23H31N5 — CID 123787806

IUPACN-[4-[(cyclopentylamino)methyl]phenyl]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCC(CC)n1ccc2cnc(Nc3ccc(CNC4CCCC4)cc3)nc21
InChIInChI=1S/C23H31N5/c1-3-21(4-2)28-14-13-18-16-25-23(27-22(18)28)26-20-11-9-17(10-12-20)15-24-19-7-5-6-8-19/h9-14,16,19,21,24H,3-8,15H2,1-2H3,(H,25,26,27)
InChIKeyIRRYDULBTGQKIY-UHFFFAOYSA-N
MW377.54 g/mol
LogP5.57
Rot. Bonds8

About N-[4-[(cyclopentylamino)methyl]phenyl]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-amine

N-[4-[(cyclopentylamino)methyl]phenyl]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 123787806) has the molecular formula C23H31N5 and a molecular weight of 377.54 g/mol. Its IUPAC name is N-[4-[(cyclopentylamino)methyl]phenyl]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[(cyclopentylamino)methyl]phenyl]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID123787806
Molecular FormulaC23H31N5
Molecular Weight377.54 g/mol
Exact Mass377.26
IUPAC NameN-[4-[(cyclopentylamino)methyl]phenyl]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCC(CC)n1ccc2cnc(Nc3ccc(CNC4CCCC4)cc3)nc21
InChIInChI=1S/C23H31N5/c1-3-21(4-2)28-14-13-18-16-25-23(27-22(18)28)26-20-11-9-17(10-12-20)15-24-19-7-5-6-8-19/h9-14,16,19,21,24H,3-8,15H2,1-2H3,(H,25,26,27)
InChIKeyIRRYDULBTGQKIY-UHFFFAOYSA-N
XLogP5.57
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.54
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(cyclopentylamino)methyl]phenyl]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[4-[(cyclopentylamino)methyl]phenyl]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-amine (CID 123787806) is N-[4-[(cyclopentylamino)methyl]phenyl]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[4-[(cyclopentylamino)methyl]phenyl]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[4-[(cyclopentylamino)methyl]phenyl]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-amine is CCC(CC)n1ccc2cnc(Nc3ccc(CNC4CCCC4)cc3)nc21.
What is the InChIKey of N-[4-[(cyclopentylamino)methyl]phenyl]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is IRRYDULBTGQKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5/c1-3-21(4-2)28-14-13-18-16-25-23(27-22(18)28)26-20-11-9-17(10-12-20)15-24-19-7-5-6-8-19/h9-14,16,19,21,24H,3-8,15H2,1-2H3,(H,25,26,27).
What are the key properties of N-[4-[(cyclopentylamino)methyl]phenyl]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-amine?
N-[4-[(cyclopentylamino)methyl]phenyl]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 377.54 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(cyclopentylamino)methyl]phenyl]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 123787806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).