(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide

About (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide

(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide (PubChem CID 59122297) has the molecular formula C31H34N8O and a molecular weight of 534.67 g/mol. Its IUPAC name is (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide.

Molecular Properties

Compound Name	(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide
PubChem CID	59122297
Molecular Formula	C31H34N8O
Molecular Weight	534.67 g/mol
Exact Mass	534.29
IUPAC Name	(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide
SMILES	[C-]#[N+]c1ccc(CNC(=O)[C@@H](CC2CCCCC2)Nc2cc(-n3cccc3)nc(NCc3cccnc3)n2)cc1
InChI	InChI=1S/C31H34N8O/c1-32-26-13-11-24(12-14-26)21-34-30(40)27(18-23-8-3-2-4-9-23)36-28-19-29(39-16-5-6-17-39)38-31(37-28)35-22-25-10-7-15-33-20-25/h5-7,10-17,19-20,23,27H,2-4,8-9,18,21-22H2,(H,34,40)(H2,35,36,37,38)/t27-/m1/s1
InChIKey	IFWZAVKDCIPHSK-HHHXNRCGSA-N
XLogP	5.89
TPSA	101.12 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide?

The IUPAC name of (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide (CID 59122297) is (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide.

What is the SMILES notation for (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide?

The canonical SMILES for (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide is [C-]#[N+]c1ccc(CNC(=O)[C@@H](CC2CCCCC2)Nc2cc(-n3cccc3)nc(NCc3cccnc3)n2)cc1.

What is the InChIKey of (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide?

The InChIKey is IFWZAVKDCIPHSK-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H34N8O/c1-32-26-13-11-24(12-14-26)21-34-30(40)27(18-23-8-3-2-4-9-23)36-28-19-29(39-16-5-6-17-39)38-31(37-28)35-22-25-10-7-15-33-20-25/h5-7,10-17,19-20,23,27H,2-4,8-9,18,21-22H2,(H,34,40)(H2,35,36,37,38)/t27-/m1/s1.

What are the key properties of (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide?

(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide has a molecular weight of 534.67 g/mol, XLogP of 5.89, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide is sourced from PubChem (CID 59122297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).