3-cyclopentyl-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide

C26H31N7O — CID 20814684

IUPAC3-cyclopentyl-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
SMILES[C-]#[N+]c1ccc(CNC(=O)C(CC2CCCC2)Nc2cc(-n3cccc3)nc(NCC)n2)cc1
InChIInChI=1S/C26H31N7O/c1-3-28-26-31-23(17-24(32-26)33-14-6-7-15-33)30-22(16-19-8-4-5-9-19)25(34)29-18-20-10-12-21(27-2)13-11-20/h6-7,10-15,17,19,22H,3-5,8-9,16,18H2,1H3,(H,29,34)(H2,28,30,31,32)
InChIKeyPHCNUCWHWPTSDX-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.93
Rot. Bonds10

About 3-cyclopentyl-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide

3-cyclopentyl-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide (PubChem CID 20814684) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-cyclopentyl-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-cyclopentyl-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
PubChem CID20814684
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC Name3-cyclopentyl-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
SMILES[C-]#[N+]c1ccc(CNC(=O)C(CC2CCCC2)Nc2cc(-n3cccc3)nc(NCC)n2)cc1
InChIInChI=1S/C26H31N7O/c1-3-28-26-31-23(17-24(32-26)33-14-6-7-15-33)30-22(16-19-8-4-5-9-19)25(34)29-18-20-10-12-21(27-2)13-11-20/h6-7,10-15,17,19,22H,3-5,8-9,16,18H2,1H3,(H,29,34)(H2,28,30,31,32)
InChIKeyPHCNUCWHWPTSDX-UHFFFAOYSA-N
XLogP4.93
TPSA88.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-cyclohexyl-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 59122176
(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[6-pyrrol-1-yl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]propanamide
CID 59122086
(2R)-3-cyclohexyl-2-[[2-[[(2E)-2-hydroxyiminopropyl]amino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 59122359
(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide
CID 59122297
3-cyclohexyl-2-[[2-(ethylamino)-6-[4-(hydroxymethyl)imidazol-1-yl]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 20814589
(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide
CID 59122241
3-cyclohexyl-2-[[6-imidazol-1-yl-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 20814615
3-cyclohexyl-2-[[6-[4-[(dimethylamino)methyl]imidazol-1-yl]-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 20814614
2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide
CID 20814504
(2R)-N-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-[(2-methoxy-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide;ethane
CID 142039715
3-cyclohexyl-N-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide
CID 20814855
(2R)-N-benzyl-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]propanamide
CID 59122364

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide?
The IUPAC name of 3-cyclopentyl-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide (CID 20814684) is 3-cyclopentyl-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide.
What is the SMILES notation for 3-cyclopentyl-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide?
The canonical SMILES for 3-cyclopentyl-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide is [C-]#[N+]c1ccc(CNC(=O)C(CC2CCCC2)Nc2cc(-n3cccc3)nc(NCC)n2)cc1.
What is the InChIKey of 3-cyclopentyl-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide?
The InChIKey is PHCNUCWHWPTSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O/c1-3-28-26-31-23(17-24(32-26)33-14-6-7-15-33)30-22(16-19-8-4-5-9-19)25(34)29-18-20-10-12-21(27-2)13-11-20/h6-7,10-15,17,19,22H,3-5,8-9,16,18H2,1H3,(H,29,34)(H2,28,30,31,32).
What are the key properties of 3-cyclopentyl-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide?
3-cyclopentyl-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide has a molecular weight of 457.58 g/mol, XLogP of 4.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide is sourced from PubChem (CID 20814684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).