2-[[3-methoxy-1-(3-morpholin-4-ylpropoxy)pyridin-1-ium-4-yl]amino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

C27H33N8O5+ — CID 123499700

IUPAC2-[[3-methoxy-1-(3-morpholin-4-ylpropoxy)pyridin-1-ium-4-yl]amino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2cc[n+](OCCCN3CCOCC3)cc2OC)ncc1C(N)=O
InChIInChI=1S/C27H32N8O5/c1-3-24(36)30-20-7-4-5-8-21(20)31-26-19(25(28)37)17-29-27(33-26)32-22-9-11-35(18-23(22)38-2)40-14-6-10-34-12-15-39-16-13-34/h3-5,7-9,11,17-18H,1,6,10,12-16H2,2H3,(H4,28,29,30,31,33,36,37)/p+1
InChIKeyDAVOTZZOZRLFFQ-UHFFFAOYSA-O
MW549.61 g/mol
LogP1.63
Rot. Bonds13

About 2-[[3-methoxy-1-(3-morpholin-4-ylpropoxy)pyridin-1-ium-4-yl]amino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

2-[[3-methoxy-1-(3-morpholin-4-ylpropoxy)pyridin-1-ium-4-yl]amino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 123499700) has the molecular formula C27H33N8O5+ and a molecular weight of 549.61 g/mol. Its IUPAC name is 2-[[3-methoxy-1-(3-morpholin-4-ylpropoxy)pyridin-1-ium-4-yl]amino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[3-methoxy-1-(3-morpholin-4-ylpropoxy)pyridin-1-ium-4-yl]amino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
PubChem CID123499700
Molecular FormulaC27H33N8O5+
Molecular Weight549.61 g/mol
Exact Mass549.26
IUPAC Name2-[[3-methoxy-1-(3-morpholin-4-ylpropoxy)pyridin-1-ium-4-yl]amino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2cc[n+](OCCCN3CCOCC3)cc2OC)ncc1C(N)=O
InChIInChI=1S/C27H32N8O5/c1-3-24(36)30-20-7-4-5-8-21(20)31-26-19(25(28)37)17-29-27(33-26)32-22-9-11-35(18-23(22)38-2)40-14-6-10-34-12-15-39-16-13-34/h3-5,7-9,11,17-18H,1,6,10,12-16H2,2H3,(H4,28,29,30,31,33,36,37)/p+1
InChIKeyDAVOTZZOZRLFFQ-UHFFFAOYSA-O
XLogP1.63
TPSA156.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[3-methoxy-1-(3-morpholin-4-ylpropoxy)pyridin-1-ium-4-yl]amino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

N-[2-[[2-[2-methoxy-4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 141418191
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
N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enamide
CID 118913043
2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 117077407
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-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
CID 118912901
4-(2-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155126719
2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 163291243
N-[4-(3-methoxy-4-phenylmethoxyanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 18535837
2-morpholin-4-ylethyl N-(2-methoxyphenyl)carbamate
CID 3087022
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
2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 155415521

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-1-(3-morpholin-4-ylpropoxy)pyridin-1-ium-4-yl]amino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 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) is 2-[[3-methoxy-1-(3-morpholin-4-ylpropoxy)pyridin-1-ium-4-yl]amino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[3-methoxy-1-(3-morpholin-4-ylpropoxy)pyridin-1-ium-4-yl]amino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[3-methoxy-1-(3-morpholin-4-ylpropoxy)pyridin-1-ium-4-yl]amino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2cc[n+](OCCCN3CCOCC3)cc2OC)ncc1C(N)=O.
What is the InChIKey of 2-[[3-methoxy-1-(3-morpholin-4-ylpropoxy)pyridin-1-ium-4-yl]amino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The InChIKey is DAVOTZZOZRLFFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32N8O5/c1-3-24(36)30-20-7-4-5-8-21(20)31-26-19(25(28)37)17-29-27(33-26)32-22-9-11-35(18-23(22)38-2)40-14-6-10-34-12-15-39-16-13-34/h3-5,7-9,11,17-18H,1,6,10,12-16H2,2H3,(H4,28,29,30,31,33,36,37)/p+1.
What are the key properties of 2-[[3-methoxy-1-(3-morpholin-4-ylpropoxy)pyridin-1-ium-4-yl]amino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
2-[[3-methoxy-1-(3-morpholin-4-ylpropoxy)pyridin-1-ium-4-yl]amino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 549.61 g/mol, XLogP of 1.63, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-1-(3-morpholin-4-ylpropoxy)pyridin-1-ium-4-yl]amino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 123499700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).