N-[2-[[2-[2-methoxy-4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C27H32N6O4 — CID 141418191

IUPACN-[2-[[2-[2-methoxy-4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1ccnc(Nc2ccc(OCCCN3CCOCC3)cc2OC)n1
InChIInChI=1S/C27H32N6O4/c1-3-26(34)30-22-8-5-4-7-21(22)29-25-11-12-28-27(32-25)31-23-10-9-20(19-24(23)35-2)37-16-6-13-33-14-17-36-18-15-33/h3-5,7-12,19H,1,6,13-18H2,2H3,(H,30,34)(H2,28,29,31,32)
InChIKeyTVWLMCMONJTNSW-UHFFFAOYSA-N
MW504.59 g/mol
LogP4.20
Rot. Bonds12

About N-[2-[[2-[2-methoxy-4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[[2-[2-methoxy-4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 141418191) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[2-[[2-[2-methoxy-4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[2-[2-methoxy-4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID141418191
Molecular FormulaC27H32N6O4
Molecular Weight504.59 g/mol
Exact Mass504.25
IUPAC NameN-[2-[[2-[2-methoxy-4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1ccnc(Nc2ccc(OCCCN3CCOCC3)cc2OC)n1
InChIInChI=1S/C27H32N6O4/c1-3-26(34)30-22-8-5-4-7-21(22)29-25-11-12-28-27(32-25)31-23-10-9-20(19-24(23)35-2)37-16-6-13-33-14-17-36-18-15-33/h3-5,7-12,19H,1,6,13-18H2,2H3,(H,30,34)(H2,28,29,31,32)
InChIKeyTVWLMCMONJTNSW-UHFFFAOYSA-N
XLogP4.20
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enamide
CID 118913043
4-N-(2,4-dimethoxyphenyl)-2-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 112887531
2-[[3-methoxy-1-(3-morpholin-4-ylpropoxy)pyridin-1-ium-4-yl]amino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 123499700
N-[3-[7-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]-3-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 71478727
N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
CID 118912901
N-[2-[[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90330964
2-(2,4-dimethoxyanilino)-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide
CID 109167991
N-[3-[[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
CID 118352096
2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]benzamide
CID 130412802
N-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]naphthalene-1-carboxamide
CID 155562538
4-N-(2,4-dimethoxyphenyl)-2-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112903112
N-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 71471355

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[2-methoxy-4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[2-[2-methoxy-4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 141418191) is N-[2-[[2-[2-methoxy-4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[2-[2-methoxy-4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[2-[2-methoxy-4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1ccnc(Nc2ccc(OCCCN3CCOCC3)cc2OC)n1.
What is the InChIKey of N-[2-[[2-[2-methoxy-4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is TVWLMCMONJTNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-3-26(34)30-22-8-5-4-7-21(22)29-25-11-12-28-27(32-25)31-23-10-9-20(19-24(23)35-2)37-16-6-13-33-14-17-36-18-15-33/h3-5,7-12,19H,1,6,13-18H2,2H3,(H,30,34)(H2,28,29,31,32).
What are the key properties of N-[2-[[2-[2-methoxy-4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-[[2-[2-methoxy-4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 504.59 g/mol, XLogP of 4.20, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[2-methoxy-4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 141418191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).