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

C27H32ClN5O3S — CID 66966917

IUPACN-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride
SMILESCc1c(CN(C)C(=O)C=Cc2cnc3c(c2)CN(CCN2CCOCC2)C(=O)N3)sc2ccccc12.Cl
InChIInChI=1S/C27H31N5O3S.ClH/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);1H
InChIKeyWWJLGRZLYYYGLC-UHFFFAOYSA-N
MW542.11 g/mol
LogP4.38
Rot. Bonds7

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

N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride (PubChem CID 66966917) has the molecular formula C27H32ClN5O3S and a molecular weight of 542.11 g/mol. Its IUPAC name is N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride
PubChem CID66966917
Molecular FormulaC27H32ClN5O3S
Molecular Weight542.11 g/mol
Exact Mass541.19
IUPAC NameN-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride
SMILESCc1c(CN(C)C(=O)C=Cc2cnc3c(c2)CN(CCN2CCOCC2)C(=O)N3)sc2ccccc12.Cl
InChIInChI=1S/C27H31N5O3S.ClH/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);1H
InChIKeyWWJLGRZLYYYGLC-UHFFFAOYSA-N
XLogP4.38
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.11
LogP ≤ 54.38
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 N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride?
The IUPAC name of N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride (CID 66966917) is N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride.
What is the SMILES notation for N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride?
The canonical SMILES for N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride is Cc1c(CN(C)C(=O)C=Cc2cnc3c(c2)CN(CCN2CCOCC2)C(=O)N3)sc2ccccc12.Cl.
What is the InChIKey of N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride?
The InChIKey is WWJLGRZLYYYGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S.ClH/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);1H.
What are the key properties of N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride?
N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride has a molecular weight of 542.11 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 66966917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).