N-[1-[4-[2-[2-(cyclopentylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide

C24H28N4O — CID 66634766

IUPACN-[1-[4-[2-[2-(cyclopentylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide
SMILESCC(Cc1ccc(C#Cc2cnc(NC3CCCC3)nc2)cc1)NC(=O)C1CC1
InChIInChI=1S/C24H28N4O/c1-17(27-23(29)21-12-13-21)14-19-9-6-18(7-10-19)8-11-20-15-25-24(26-16-20)28-22-4-2-3-5-22/h6-7,9-10,15-17,21-22H,2-5,12-14H2,1H3,(H,27,29)(H,25,26,28)
InChIKeyKHQBADDRQZMJII-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.69
Rot. Bonds6

About N-[1-[4-[2-[2-(cyclopentylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide

N-[1-[4-[2-[2-(cyclopentylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide (PubChem CID 66634766) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is N-[1-[4-[2-[2-(cyclopentylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-(cyclopentylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide
PubChem CID66634766
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC NameN-[1-[4-[2-[2-(cyclopentylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide
SMILESCC(Cc1ccc(C#Cc2cnc(NC3CCCC3)nc2)cc1)NC(=O)C1CC1
InChIInChI=1S/C24H28N4O/c1-17(27-23(29)21-12-13-21)14-19-9-6-18(7-10-19)8-11-20-15-25-24(26-16-20)28-22-4-2-3-5-22/h6-7,9-10,15-17,21-22H,2-5,12-14H2,1H3,(H,27,29)(H,25,26,28)
InChIKeyKHQBADDRQZMJII-UHFFFAOYSA-N
XLogP3.69
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[2-(cyclopentylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[1-[4-[2-[2-(cyclopentylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide (CID 66634766) is N-[1-[4-[2-[2-(cyclopentylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-[4-[2-[2-(cyclopentylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-[4-[2-[2-(cyclopentylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide is CC(Cc1ccc(C#Cc2cnc(NC3CCCC3)nc2)cc1)NC(=O)C1CC1.
What is the InChIKey of N-[1-[4-[2-[2-(cyclopentylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide?
The InChIKey is KHQBADDRQZMJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-17(27-23(29)21-12-13-21)14-19-9-6-18(7-10-19)8-11-20-15-25-24(26-16-20)28-22-4-2-3-5-22/h6-7,9-10,15-17,21-22H,2-5,12-14H2,1H3,(H,27,29)(H,25,26,28).
What are the key properties of N-[1-[4-[2-[2-(cyclopentylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide?
N-[1-[4-[2-[2-(cyclopentylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide has a molecular weight of 388.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[2-(cyclopentylamino)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 66634766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).