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

C27H33N7O2 — CID 118475628

IUPACN-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2C)c1
InChIInChI=1S/C27H33N7O2/c1-5-25(35)30-21-8-6-7-20(15-21)18-28-26-19(2)17-29-27(32-26)31-23-10-9-22(16-24(23)36-4)34-13-11-33(3)12-14-34/h5-10,15-17H,1,11-14,18H2,2-4H3,(H,30,35)(H2,28,29,31,32)
InChIKeyCESTYGNRGNQROA-UHFFFAOYSA-N
MW487.61 g/mol
LogP4.03
Rot. Bonds9

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

N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475628) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475628
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC NameN-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2C)c1
InChIInChI=1S/C27H33N7O2/c1-5-25(35)30-21-8-6-7-20(15-21)18-28-26-19(2)17-29-27(32-26)31-23-10-9-22(16-24(23)36-4)34-13-11-33(3)12-14-34/h5-10,15-17H,1,11-14,18H2,2-4H3,(H,30,35)(H2,28,29,31,32)
InChIKeyCESTYGNRGNQROA-UHFFFAOYSA-N
XLogP4.03
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 54.03
H-Bond Donors ≤ 53
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-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475628) is N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2C)c1.
What is the InChIKey of N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is CESTYGNRGNQROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-5-25(35)30-21-8-6-7-20(15-21)18-28-26-19(2)17-29-27(32-26)31-23-10-9-22(16-24(23)36-4)34-13-11-33(3)12-14-34/h5-10,15-17H,1,11-14,18H2,2-4H3,(H,30,35)(H2,28,29,31,32).
What are the key properties of N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 487.61 g/mol, XLogP of 4.03, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).