(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide

C27H31N5O4 — CID 10005761

IUPAC(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(CCN2CCOCC2)C(=O)N3)oc2ccccc12
InChIInChI=1S/C27H31N5O4/c1-19-22-5-3-4-6-23(22)36-24(19)18-30(2)25(33)8-7-20-15-21-17-32(27(34)29-26(21)28-16-20)10-9-31-11-13-35-14-12-31/h3-8,15-16H,9-14,17-18H2,1-2H3,(H,28,29,34)/b8-7+
InChIKeyILUSXHIEVCRSLM-BQYQJAHWSA-N
MW489.58 g/mol
LogP3.49
Rot. Bonds7

About (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide

(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide (PubChem CID 10005761) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide
PubChem CID10005761
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(CCN2CCOCC2)C(=O)N3)oc2ccccc12
InChIInChI=1S/C27H31N5O4/c1-19-22-5-3-4-6-23(22)36-24(19)18-30(2)25(33)8-7-20-15-21-17-32(27(34)29-26(21)28-16-20)10-9-31-11-13-35-14-12-31/h3-8,15-16H,9-14,17-18H2,1-2H3,(H,28,29,34)/b8-7+
InChIKeyILUSXHIEVCRSLM-BQYQJAHWSA-N
XLogP3.49
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide?
The IUPAC name of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide (CID 10005761) is (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CN(CCN2CCOCC2)C(=O)N3)oc2ccccc12.
What is the InChIKey of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide?
The InChIKey is ILUSXHIEVCRSLM-BQYQJAHWSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-19-22-5-3-4-6-23(22)36-24(19)18-30(2)25(33)8-7-20-15-21-17-32(27(34)29-26(21)28-16-20)10-9-31-11-13-35-14-12-31/h3-8,15-16H,9-14,17-18H2,1-2H3,(H,28,29,34)/b8-7+.
What are the key properties of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide?
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide has a molecular weight of 489.58 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide is sourced from PubChem (CID 10005761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).