N-[3-[[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C27H33N7O3 — CID 118475666

IUPACN-[3-[[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2OC)c1
InChIInChI=1S/C27H33N7O3/c1-5-25(35)30-20-8-6-7-19(15-20)17-28-26-24(37-4)18-29-27(32-26)31-22-10-9-21(16-23(22)36-3)34-13-11-33(2)12-14-34/h5-10,15-16,18H,1,11-14,17H2,2-4H3,(H,30,35)(H2,28,29,31,32)
InChIKeyXONBNOLYXWAWMY-UHFFFAOYSA-N
MW503.61 g/mol
LogP3.73
Rot. Bonds10

About N-[3-[[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475666) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is N-[3-[[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475666
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC NameN-[3-[[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2OC)c1
InChIInChI=1S/C27H33N7O3/c1-5-25(35)30-20-8-6-7-19(15-20)17-28-26-24(37-4)18-29-27(32-26)31-22-10-9-21(16-23(22)36-3)34-13-11-33(2)12-14-34/h5-10,15-16,18H,1,11-14,17H2,2-4H3,(H,30,35)(H2,28,29,31,32)
InChIKeyXONBNOLYXWAWMY-UHFFFAOYSA-N
XLogP3.73
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475666) is N-[3-[[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2OC)c1.
What is the InChIKey of N-[3-[[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is XONBNOLYXWAWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-5-25(35)30-20-8-6-7-19(15-20)17-28-26-24(37-4)18-29-27(32-26)31-22-10-9-21(16-23(22)36-3)34-13-11-33(2)12-14-34/h5-10,15-16,18H,1,11-14,17H2,2-4H3,(H,30,35)(H2,28,29,31,32).
What are the key properties of N-[3-[[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 503.61 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).