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

C25H27N5O4 — CID 90469421

IUPACN-[3-[5-methoxy-2-[[2-(2-methoxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(c3)CN(CCOC)C4)ncc2OC)c1
InChIInChI=1S/C25H27N5O4/c1-4-23(31)27-19-6-5-7-21(13-19)34-24-22(33-3)14-26-25(29-24)28-20-9-8-17-15-30(10-11-32-2)16-18(17)12-20/h4-9,12-14H,1,10-11,15-16H2,2-3H3,(H,27,31)(H,26,28,29)
InChIKeyDHGHARMJWIJNAW-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.11
Rot. Bonds10

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

N-[3-[5-methoxy-2-[[2-(2-methoxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 90469421) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is N-[3-[5-methoxy-2-[[2-(2-methoxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-methoxy-2-[[2-(2-methoxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID90469421
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC NameN-[3-[5-methoxy-2-[[2-(2-methoxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(c3)CN(CCOC)C4)ncc2OC)c1
InChIInChI=1S/C25H27N5O4/c1-4-23(31)27-19-6-5-7-21(13-19)34-24-22(33-3)14-26-25(29-24)28-20-9-8-17-15-30(10-11-32-2)16-18(17)12-20/h4-9,12-14H,1,10-11,15-16H2,2-3H3,(H,27,31)(H,26,28,29)
InChIKeyDHGHARMJWIJNAW-UHFFFAOYSA-N
XLogP4.11
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2-methoxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-methoxy-2-[[2-(2-methoxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 90469421) is N-[3-[5-methoxy-2-[[2-(2-methoxyethyl)-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-(2-methoxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-methoxy-2-[[2-(2-methoxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(c3)CN(CCOC)C4)ncc2OC)c1.
What is the InChIKey of N-[3-[5-methoxy-2-[[2-(2-methoxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is DHGHARMJWIJNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-4-23(31)27-19-6-5-7-21(13-19)34-24-22(33-3)14-26-25(29-24)28-20-9-8-17-15-30(10-11-32-2)16-18(17)12-20/h4-9,12-14H,1,10-11,15-16H2,2-3H3,(H,27,31)(H,26,28,29).
What are the key properties of N-[3-[5-methoxy-2-[[2-(2-methoxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[5-methoxy-2-[[2-(2-methoxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 461.52 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-methoxy-2-[[2-(2-methoxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 90469421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).