[4-[2-(cyclohexylamino)-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate

C24H27ClFN7O3 — CID 118221861

IUPAC[4-[2-(cyclohexylamino)-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate
SMILESCNC(=O)Nc1cnc(NC2CCCCC2)nc1-c1c[nH]c(OC(=O)NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C24H27ClFN7O3/c1-27-23(34)32-19-13-29-22(31-16-5-3-2-4-6-16)33-21(19)15-10-20(28-12-15)36-24(35)30-11-14-7-8-18(26)17(25)9-14/h7-10,12-13,16,28H,2-6,11H2,1H3,(H,30,35)(H2,27,32,34)(H,29,31,33)
InChIKeyWBWAIFRGMYYBEJ-UHFFFAOYSA-N
MW515.98 g/mol
LogP5.05
Rot. Bonds7

About [4-[2-(cyclohexylamino)-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate

[4-[2-(cyclohexylamino)-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate (PubChem CID 118221861) has the molecular formula C24H27ClFN7O3 and a molecular weight of 515.98 g/mol. Its IUPAC name is [4-[2-(cyclohexylamino)-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[4-[2-(cyclohexylamino)-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate
PubChem CID118221861
Molecular FormulaC24H27ClFN7O3
Molecular Weight515.98 g/mol
Exact Mass515.18
IUPAC Name[4-[2-(cyclohexylamino)-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate
SMILESCNC(=O)Nc1cnc(NC2CCCCC2)nc1-c1c[nH]c(OC(=O)NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C24H27ClFN7O3/c1-27-23(34)32-19-13-29-22(31-16-5-3-2-4-6-16)33-21(19)15-10-20(28-12-15)36-24(35)30-11-14-7-8-18(26)17(25)9-14/h7-10,12-13,16,28H,2-6,11H2,1H3,(H,30,35)(H2,27,32,34)(H,29,31,33)
InChIKeyWBWAIFRGMYYBEJ-UHFFFAOYSA-N
XLogP5.05
TPSA133.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.98
LogP ≤ 55.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(cyclohexylamino)-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate?
The IUPAC name of [4-[2-(cyclohexylamino)-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate (CID 118221861) is [4-[2-(cyclohexylamino)-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [4-[2-(cyclohexylamino)-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate?
The canonical SMILES for [4-[2-(cyclohexylamino)-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate is CNC(=O)Nc1cnc(NC2CCCCC2)nc1-c1c[nH]c(OC(=O)NCc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of [4-[2-(cyclohexylamino)-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate?
The InChIKey is WBWAIFRGMYYBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN7O3/c1-27-23(34)32-19-13-29-22(31-16-5-3-2-4-6-16)33-21(19)15-10-20(28-12-15)36-24(35)30-11-14-7-8-18(26)17(25)9-14/h7-10,12-13,16,28H,2-6,11H2,1H3,(H,30,35)(H2,27,32,34)(H,29,31,33).
What are the key properties of [4-[2-(cyclohexylamino)-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate?
[4-[2-(cyclohexylamino)-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate has a molecular weight of 515.98 g/mol, XLogP of 5.05, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(cyclohexylamino)-5-(methylcarbamoylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-[(3-chloro-4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 118221861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).