3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]propanamide;ethane;methylcyclohexane

C28H37ClN6O — CID 142039654

IUPAC3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]propanamide;ethane;methylcyclohexane
SMILESCC.CC1CCCCC1.N#Cc1ccc(CNC(=O)CCNc2cc(-n3cccc3)nc(Cl)n2)cc1
InChIInChI=1S/C19H17ClN6O.C7H14.C2H6/c20-19-24-16(11-17(25-19)26-9-1-2-10-26)22-8-7-18(27)23-13-15-5-3-14(12-21)4-6-15;1-7-5-3-2-4-6-7;1-2/h1-6,9-11H,7-8,13H2,(H,23,27)(H,22,24,25);7H,2-6H2,1H3;1-2H3
InChIKeyPVIWRVMEDITDCE-UHFFFAOYSA-N
MW509.10 g/mol
LogP6.52
Rot. Bonds7

About 3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]propanamide;ethane;methylcyclohexane

3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]propanamide;ethane;methylcyclohexane (PubChem CID 142039654) has the molecular formula C28H37ClN6O and a molecular weight of 509.10 g/mol. Its IUPAC name is 3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]propanamide;ethane;methylcyclohexane.

Molecular Properties

Compound Name3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]propanamide;ethane;methylcyclohexane
PubChem CID142039654
Molecular FormulaC28H37ClN6O
Molecular Weight509.10 g/mol
Exact Mass508.27
IUPAC Name3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]propanamide;ethane;methylcyclohexane
SMILESCC.CC1CCCCC1.N#Cc1ccc(CNC(=O)CCNc2cc(-n3cccc3)nc(Cl)n2)cc1
InChIInChI=1S/C19H17ClN6O.C7H14.C2H6/c20-19-24-16(11-17(25-19)26-9-1-2-10-26)22-8-7-18(27)23-13-15-5-3-14(12-21)4-6-15;1-7-5-3-2-4-6-7;1-2/h1-6,9-11H,7-8,13H2,(H,23,27)(H,22,24,25);7H,2-6H2,1H3;1-2H3
InChIKeyPVIWRVMEDITDCE-UHFFFAOYSA-N
XLogP6.52
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.10
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]propanamide;ethane;methylcyclohexane?
The IUPAC name of 3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]propanamide;ethane;methylcyclohexane (CID 142039654) is 3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]propanamide;ethane;methylcyclohexane.
What is the SMILES notation for 3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]propanamide;ethane;methylcyclohexane?
The canonical SMILES for 3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]propanamide;ethane;methylcyclohexane is CC.CC1CCCCC1.N#Cc1ccc(CNC(=O)CCNc2cc(-n3cccc3)nc(Cl)n2)cc1.
What is the InChIKey of 3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]propanamide;ethane;methylcyclohexane?
The InChIKey is PVIWRVMEDITDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O.C7H14.C2H6/c20-19-24-16(11-17(25-19)26-9-1-2-10-26)22-8-7-18(27)23-13-15-5-3-14(12-21)4-6-15;1-7-5-3-2-4-6-7;1-2/h1-6,9-11H,7-8,13H2,(H,23,27)(H,22,24,25);7H,2-6H2,1H3;1-2H3.
What are the key properties of 3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]propanamide;ethane;methylcyclohexane?
3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]propanamide;ethane;methylcyclohexane has a molecular weight of 509.10 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]propanamide;ethane;methylcyclohexane is sourced from PubChem (CID 142039654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).