cis-(1S,2R)-2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide

About cis-(1S,2R)-2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide

cis-(1S,2R)-2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide (PubChem CID 58809825) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name	cis-(1S,2R)-2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
PubChem CID	58809825
Molecular Formula	C27H33N7O2
Molecular Weight	487.61 g/mol
Exact Mass	487.27
IUPAC Name	cis-(1S,2R)-2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
SMILES	CN1CCN(C(=O)c2ccc(Nc3ncc(C#CC4CC4)c(N[C@@H]4CCC[C@@H]4C(N)=O)n3)cc2)CC1
InChI	InChI=1S/C27H33N7O2/c1-33-13-15-34(16-14-33)26(36)19-9-11-21(12-10-19)30-27-29-17-20(8-7-18-5-6-18)25(32-27)31-23-4-2-3-22(23)24(28)35/h9-12,17-18,22-23H,2-6,13-16H2,1H3,(H2,28,35)(H2,29,30,31,32)/t22-,23+/m0/s1
InChIKey	IJHNKNQFMAIQDC-XZOQPEGZSA-N
XLogP	2.44
TPSA	116.48 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?

The IUPAC name of cis-(1S,2R)-2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide (CID 58809825) is cis-(1S,2R)-2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide.

What is the SMILES notation for cis-(1S,2R)-2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?

The canonical SMILES for cis-(1S,2R)-2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide is CN1CCN(C(=O)c2ccc(Nc3ncc(C#CC4CC4)c(N[C@@H]4CCC[C@@H]4C(N)=O)n3)cc2)CC1.

What is the InChIKey of cis-(1S,2R)-2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?

The InChIKey is IJHNKNQFMAIQDC-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-33-13-15-34(16-14-33)26(36)19-9-11-21(12-10-19)30-27-29-17-20(8-7-18-5-6-18)25(32-27)31-23-4-2-3-22(23)24(28)35/h9-12,17-18,22-23H,2-6,13-16H2,1H3,(H2,28,35)(H2,29,30,31,32)/t22-,23+/m0/s1.

What are the key properties of cis-(1S,2R)-2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?

cis-(1S,2R)-2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 487.61 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 58809825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).