N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C25H27N5O3 — CID 118067211

IUPACN-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(c3)CN(CCC)C4)ncc2OC)c1
InChIInChI=1S/C25H27N5O3/c1-4-11-30-15-17-9-10-20(12-18(17)16-30)28-25-26-14-22(32-3)24(29-25)33-21-8-6-7-19(13-21)27-23(31)5-2/h5-10,12-14H,2,4,11,15-16H2,1,3H3,(H,27,31)(H,26,28,29)
InChIKeyWGBQNSXDHZBZTC-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.87
Rot. Bonds9

About N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 118067211) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID118067211
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC NameN-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(c3)CN(CCC)C4)ncc2OC)c1
InChIInChI=1S/C25H27N5O3/c1-4-11-30-15-17-9-10-20(12-18(17)16-30)28-25-26-14-22(32-3)24(29-25)33-21-8-6-7-19(13-21)27-23(31)5-2/h5-10,12-14H,2,4,11,15-16H2,1,3H3,(H,27,31)(H,26,28,29)
InChIKeyWGBQNSXDHZBZTC-UHFFFAOYSA-N
XLogP4.87
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 118067211) is N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(c3)CN(CCC)C4)ncc2OC)c1.
What is the InChIKey of N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is WGBQNSXDHZBZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-4-11-30-15-17-9-10-20(12-18(17)16-30)28-25-26-14-22(32-3)24(29-25)33-21-8-6-7-19(13-21)27-23(31)5-2/h5-10,12-14H,2,4,11,15-16H2,1,3H3,(H,27,31)(H,26,28,29).
What are the key properties of N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 445.52 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 118067211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).