N-[3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxymethyl]phenyl]prop-2-enamide

C28H28ClN5O2 — CID 118025494

IUPACN-[3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxymethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(COC2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c1
InChIInChI=1S/C28H28ClN5O2/c1-2-26(35)32-20-7-5-6-18(14-20)17-36-21-12-10-19(11-13-21)33-28-31-16-24(29)27(34-28)23-15-30-25-9-4-3-8-22(23)25/h2-9,14-16,19,21,30H,1,10-13,17H2,(H,32,35)(H,31,33,34)
InChIKeyWEFGSIMUDGVUBQ-UHFFFAOYSA-N
MW502.02 g/mol
LogP6.34
Rot. Bonds8

About N-[3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxymethyl]phenyl]prop-2-enamide

N-[3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxymethyl]phenyl]prop-2-enamide (PubChem CID 118025494) has the molecular formula C28H28ClN5O2 and a molecular weight of 502.02 g/mol. Its IUPAC name is N-[3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxymethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxymethyl]phenyl]prop-2-enamide
PubChem CID118025494
Molecular FormulaC28H28ClN5O2
Molecular Weight502.02 g/mol
Exact Mass501.19
IUPAC NameN-[3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxymethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(COC2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c1
InChIInChI=1S/C28H28ClN5O2/c1-2-26(35)32-20-7-5-6-18(14-20)17-36-21-12-10-19(11-13-21)33-28-31-16-24(29)27(34-28)23-15-30-25-9-4-3-8-22(23)25/h2-9,14-16,19,21,30H,1,10-13,17H2,(H,32,35)(H,31,33,34)
InChIKeyWEFGSIMUDGVUBQ-UHFFFAOYSA-N
XLogP6.34
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.02
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxymethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxymethyl]phenyl]prop-2-enamide (CID 118025494) is N-[3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxymethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxymethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxymethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(COC2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)c1.
What is the InChIKey of N-[3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxymethyl]phenyl]prop-2-enamide?
The InChIKey is WEFGSIMUDGVUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O2/c1-2-26(35)32-20-7-5-6-18(14-20)17-36-21-12-10-19(11-13-21)33-28-31-16-24(29)27(34-28)23-15-30-25-9-4-3-8-22(23)25/h2-9,14-16,19,21,30H,1,10-13,17H2,(H,32,35)(H,31,33,34).
What are the key properties of N-[3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxymethyl]phenyl]prop-2-enamide?
N-[3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxymethyl]phenyl]prop-2-enamide has a molecular weight of 502.02 g/mol, XLogP of 6.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxymethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118025494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).