N-[4-[(3-aminophenyl)methoxy]cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine

C25H26ClN5O — CID 118025270

IUPACN-[4-[(3-aminophenyl)methoxy]cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
SMILESNc1cccc(COC2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c1
InChIInChI=1S/C25H26ClN5O/c26-22-14-29-25(31-24(22)21-13-28-23-7-2-1-6-20(21)23)30-18-8-10-19(11-9-18)32-15-16-4-3-5-17(27)12-16/h1-7,12-14,18-19,28H,8-11,15,27H2,(H,29,30,31)
InChIKeyCNYORMMYAQKNEF-UHFFFAOYSA-N
MW447.97 g/mol
LogP5.80
Rot. Bonds6

About N-[4-[(3-aminophenyl)methoxy]cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine

N-[4-[(3-aminophenyl)methoxy]cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine (PubChem CID 118025270) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is N-[4-[(3-aminophenyl)methoxy]cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[(3-aminophenyl)methoxy]cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
PubChem CID118025270
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC NameN-[4-[(3-aminophenyl)methoxy]cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
SMILESNc1cccc(COC2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c1
InChIInChI=1S/C25H26ClN5O/c26-22-14-29-25(31-24(22)21-13-28-23-7-2-1-6-20(21)23)30-18-8-10-19(11-9-18)32-15-16-4-3-5-17(27)12-16/h1-7,12-14,18-19,28H,8-11,15,27H2,(H,29,30,31)
InChIKeyCNYORMMYAQKNEF-UHFFFAOYSA-N
XLogP5.80
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-aminophenyl)methoxy]cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-[(3-aminophenyl)methoxy]cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine (CID 118025270) is N-[4-[(3-aminophenyl)methoxy]cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-[(3-aminophenyl)methoxy]cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-[(3-aminophenyl)methoxy]cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine is Nc1cccc(COC2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c1.
What is the InChIKey of N-[4-[(3-aminophenyl)methoxy]cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine?
The InChIKey is CNYORMMYAQKNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O/c26-22-14-29-25(31-24(22)21-13-28-23-7-2-1-6-20(21)23)30-18-8-10-19(11-9-18)32-15-16-4-3-5-17(27)12-16/h1-7,12-14,18-19,28H,8-11,15,27H2,(H,29,30,31).
What are the key properties of N-[4-[(3-aminophenyl)methoxy]cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine?
N-[4-[(3-aminophenyl)methoxy]cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine has a molecular weight of 447.97 g/mol, XLogP of 5.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-aminophenyl)methoxy]cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118025270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).