N-[2-[[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C26H29N7O4 — CID 90330964

IUPACN-[2-[[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1/C(C)=N/O
InChIInChI=1S/C26H29N7O4/c1-4-24(34)28-20-7-5-6-8-21(20)29-25-19(17(2)32-35)16-27-26(31-25)30-22-10-9-18(15-23(22)36-3)33-11-13-37-14-12-33/h4-10,15-16,35H,1,11-14H2,2-3H3,(H,28,34)(H2,27,29,30,31)/b32-17+
InChIKeyUONFZFRLSRWDCI-VTNSRFBWSA-N
MW503.56 g/mol
LogP4.13
Rot. Bonds9

About N-[2-[[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 90330964) has the molecular formula C26H29N7O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is N-[2-[[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID90330964
Molecular FormulaC26H29N7O4
Molecular Weight503.56 g/mol
Exact Mass503.23
IUPAC NameN-[2-[[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1/C(C)=N/O
InChIInChI=1S/C26H29N7O4/c1-4-24(34)28-20-7-5-6-8-21(20)29-25-19(17(2)32-35)16-27-26(31-25)30-22-10-9-18(15-23(22)36-3)33-11-13-37-14-12-33/h4-10,15-16,35H,1,11-14H2,2-3H3,(H,28,34)(H2,27,29,30,31)/b32-17+
InChIKeyUONFZFRLSRWDCI-VTNSRFBWSA-N
XLogP4.13
TPSA133.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 86729636
N-[2-[[5-chloro-2-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118638698
N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 153406318
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-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-bromopyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 141482950
N-[2-[[7-(cyclopropylamino)-6-(2,6-difluoro-3,5-dimethoxybenzoyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide
CID 154940266
N-[6-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-2-yl]amino]-2-pyridinyl]prop-2-enamide
CID 141482944
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 67978331
(2R)-2-[2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-oxo-N-propylpropanamide
CID 88577210
N-[2-[[8-(cyclopropylamino)-7-(2,6-difluoro-3,5-dimethoxybenzoyl)quinazolin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide
CID 154940260
2-[[5-chloro-2-[2-methoxy-4-[4-methyl-4-[4-(prop-2-enoylamino)anilino]piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 67066996
N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)-7-(methylamino)furo[3,2-d]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide
CID 154928073

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of 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) is N-[2-[[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1/C(C)=N/O.
What is the InChIKey of N-[2-[[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is UONFZFRLSRWDCI-VTNSRFBWSA-N. The full InChI is InChI=1S/C26H29N7O4/c1-4-24(34)28-20-7-5-6-8-21(20)29-25-19(17(2)32-35)16-27-26(31-25)30-22-10-9-18(15-23(22)36-3)33-11-13-37-14-12-33/h4-10,15-16,35H,1,11-14H2,2-3H3,(H,28,34)(H2,27,29,30,31)/b32-17+.
What are the key properties of N-[2-[[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-[[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 503.56 g/mol, XLogP of 4.13, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 90330964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).