N-[3-[[3-(3,5-dimethoxyphenyl)-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]-2-(prop-2-enoylamino)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide

C40H47N9O6 — CID 90437120

IUPACN-[3-[[3-(3,5-dimethoxyphenyl)-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]-2-(prop-2-enoylamino)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide
SMILESC=CC(=O)Nc1cc(N2CCN(CCOC)CC2)ccc1Nc1ncc2c(n1)N(Cc1cccc(NC(=O)CC)c1)C(=O)N(c1cc(OC)cc(OC)c1)C2
InChIInChI=1S/C40H47N9O6/c1-6-36(50)42-29-10-8-9-27(19-29)25-49-38-28(26-48(40(49)52)31-20-32(54-4)23-33(21-31)55-5)24-41-39(45-38)44-34-12-11-30(22-35(34)43-37(51)7-2)47-15-13-46(14-16-47)17-18-53-3/h7-12,19-24H,2,6,13-18,25-26H2,1,3-5H3,(H,42,50)(H,43,51)(H,41,44,45)
InChIKeyYCAVSCMXPKCOTK-UHFFFAOYSA-N
MW749.87 g/mol
LogP5.63
Rot. Bonds15

About N-[3-[[3-(3,5-dimethoxyphenyl)-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]-2-(prop-2-enoylamino)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide

N-[3-[[3-(3,5-dimethoxyphenyl)-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]-2-(prop-2-enoylamino)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide (PubChem CID 90437120) has the molecular formula C40H47N9O6 and a molecular weight of 749.87 g/mol. Its IUPAC name is N-[3-[[3-(3,5-dimethoxyphenyl)-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]-2-(prop-2-enoylamino)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[3-[[3-(3,5-dimethoxyphenyl)-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]-2-(prop-2-enoylamino)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide
PubChem CID90437120
Molecular FormulaC40H47N9O6
Molecular Weight749.87 g/mol
Exact Mass749.36
IUPAC NameN-[3-[[3-(3,5-dimethoxyphenyl)-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]-2-(prop-2-enoylamino)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide
SMILESC=CC(=O)Nc1cc(N2CCN(CCOC)CC2)ccc1Nc1ncc2c(n1)N(Cc1cccc(NC(=O)CC)c1)C(=O)N(c1cc(OC)cc(OC)c1)C2
InChIInChI=1S/C40H47N9O6/c1-6-36(50)42-29-10-8-9-27(19-29)25-49-38-28(26-48(40(49)52)31-20-32(54-4)23-33(21-31)55-5)24-41-39(45-38)44-34-12-11-30(22-35(34)43-37(51)7-2)47-15-13-46(14-16-47)17-18-53-3/h7-12,19-24H,2,6,13-18,25-26H2,1,3-5H3,(H,42,50)(H,43,51)(H,41,44,45)
InChIKeyYCAVSCMXPKCOTK-UHFFFAOYSA-N
XLogP5.63
TPSA153.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.87
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-[[3-(3,5-dimethoxyphenyl)-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]-2-(prop-2-enoylamino)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(3,5-dimethoxyphenyl)-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]-2-(prop-2-enoylamino)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide?
The IUPAC name of N-[3-[[3-(3,5-dimethoxyphenyl)-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]-2-(prop-2-enoylamino)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide (CID 90437120) is N-[3-[[3-(3,5-dimethoxyphenyl)-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]-2-(prop-2-enoylamino)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide.
What is the SMILES notation for N-[3-[[3-(3,5-dimethoxyphenyl)-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]-2-(prop-2-enoylamino)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide?
The canonical SMILES for N-[3-[[3-(3,5-dimethoxyphenyl)-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]-2-(prop-2-enoylamino)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide is C=CC(=O)Nc1cc(N2CCN(CCOC)CC2)ccc1Nc1ncc2c(n1)N(Cc1cccc(NC(=O)CC)c1)C(=O)N(c1cc(OC)cc(OC)c1)C2.
What is the InChIKey of N-[3-[[3-(3,5-dimethoxyphenyl)-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]-2-(prop-2-enoylamino)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide?
The InChIKey is YCAVSCMXPKCOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N9O6/c1-6-36(50)42-29-10-8-9-27(19-29)25-49-38-28(26-48(40(49)52)31-20-32(54-4)23-33(21-31)55-5)24-41-39(45-38)44-34-12-11-30(22-35(34)43-37(51)7-2)47-15-13-46(14-16-47)17-18-53-3/h7-12,19-24H,2,6,13-18,25-26H2,1,3-5H3,(H,42,50)(H,43,51)(H,41,44,45).
What are the key properties of N-[3-[[3-(3,5-dimethoxyphenyl)-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]-2-(prop-2-enoylamino)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide?
N-[3-[[3-(3,5-dimethoxyphenyl)-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]-2-(prop-2-enoylamino)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide has a molecular weight of 749.87 g/mol, XLogP of 5.63, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(3,5-dimethoxyphenyl)-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]-2-(prop-2-enoylamino)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]propanamide is sourced from PubChem (CID 90437120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).