[2-[[5-chloro-2-[4-[1-(diethylamino)-3-methoxypropan-2-yl]oxy-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium

C30H41ClN6O5P+ — CID 71470643

IUPAC[2-[[5-chloro-2-[4-[1-(diethylamino)-3-methoxypropan-2-yl]oxy-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3[P+](C)(C)O)n2)c(OC)cc1OC(COC)CN(CC)CC
InChIInChI=1S/C30H40ClN6O5P/c1-8-28(38)33-24-15-23(25(41-5)16-26(24)42-20(19-40-4)18-37(9-2)10-3)35-30-32-17-21(31)29(36-30)34-22-13-11-12-14-27(22)43(6,7)39/h8,11-17,20,39H,1,9-10,18-19H2,2-7H3,(H2-,32,33,34,35,36,38)/p+1
InChIKeyRIGKPGPJUWROHM-UHFFFAOYSA-O
MW632.12 g/mol
LogP5.30
Rot. Bonds16

About [2-[[5-chloro-2-[4-[1-(diethylamino)-3-methoxypropan-2-yl]oxy-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium

[2-[[5-chloro-2-[4-[1-(diethylamino)-3-methoxypropan-2-yl]oxy-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium (PubChem CID 71470643) has the molecular formula C30H41ClN6O5P+ and a molecular weight of 632.12 g/mol. Its IUPAC name is [2-[[5-chloro-2-[4-[1-(diethylamino)-3-methoxypropan-2-yl]oxy-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium.

Molecular Properties

Compound Name[2-[[5-chloro-2-[4-[1-(diethylamino)-3-methoxypropan-2-yl]oxy-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium
PubChem CID71470643
Molecular FormulaC30H41ClN6O5P+
Molecular Weight632.12 g/mol
Exact Mass631.26
IUPAC Name[2-[[5-chloro-2-[4-[1-(diethylamino)-3-methoxypropan-2-yl]oxy-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3[P+](C)(C)O)n2)c(OC)cc1OC(COC)CN(CC)CC
InChIInChI=1S/C30H40ClN6O5P/c1-8-28(38)33-24-15-23(25(41-5)16-26(24)42-20(19-40-4)18-37(9-2)10-3)35-30-32-17-21(31)29(36-30)34-22-13-11-12-14-27(22)43(6,7)39/h8,11-17,20,39H,1,9-10,18-19H2,2-7H3,(H2-,32,33,34,35,36,38)/p+1
InChIKeyRIGKPGPJUWROHM-UHFFFAOYSA-O
XLogP5.30
TPSA130.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.12
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-[[5-chloro-2-[2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium
CID 71470478
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide
CID 118147709
N-[5-[[5-chloro-4-(1-methyl-2,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]-2-[1-(dimethylamino)butan-2-yloxy]-4-methoxyphenyl]prop-2-enamide
CID 145022872
N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(methylamino)prop-1-ynyl]phenyl]prop-2-enamide
CID 146246779
N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 89182819
N-[5-[[5-chloro-4-[(1-hydroxy-3H-2,1-benzoxazol-4-yl)amino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 175094382
N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-fluoro-2-methoxyphenyl]prop-2-enamide
CID 87055269
N-[5-[[5-chloro-4-[2-(2-methylphosphanylphenyl)ethyl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)-3-methoxypropoxy]-4-methoxyphenyl]prop-2-enamide
CID 163859526
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)propyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 89156464
N-[5-[[5-chloro-4-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]phenyl]prop-2-enamide
CID 146246805
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-[2-methoxyethyl(methyl)amino]prop-1-ynyl]phenyl]prop-2-enamide
CID 118129145
N-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide
CID 90331344

Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-2-[4-[1-(diethylamino)-3-methoxypropan-2-yl]oxy-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium?
The IUPAC name of [2-[[5-chloro-2-[4-[1-(diethylamino)-3-methoxypropan-2-yl]oxy-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium (CID 71470643) is [2-[[5-chloro-2-[4-[1-(diethylamino)-3-methoxypropan-2-yl]oxy-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium.
What is the SMILES notation for [2-[[5-chloro-2-[4-[1-(diethylamino)-3-methoxypropan-2-yl]oxy-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium?
The canonical SMILES for [2-[[5-chloro-2-[4-[1-(diethylamino)-3-methoxypropan-2-yl]oxy-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3[P+](C)(C)O)n2)c(OC)cc1OC(COC)CN(CC)CC.
What is the InChIKey of [2-[[5-chloro-2-[4-[1-(diethylamino)-3-methoxypropan-2-yl]oxy-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium?
The InChIKey is RIGKPGPJUWROHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H40ClN6O5P/c1-8-28(38)33-24-15-23(25(41-5)16-26(24)42-20(19-40-4)18-37(9-2)10-3)35-30-32-17-21(31)29(36-30)34-22-13-11-12-14-27(22)43(6,7)39/h8,11-17,20,39H,1,9-10,18-19H2,2-7H3,(H2-,32,33,34,35,36,38)/p+1.
What are the key properties of [2-[[5-chloro-2-[4-[1-(diethylamino)-3-methoxypropan-2-yl]oxy-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium?
[2-[[5-chloro-2-[4-[1-(diethylamino)-3-methoxypropan-2-yl]oxy-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium has a molecular weight of 632.12 g/mol, XLogP of 5.30, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-chloro-2-[4-[1-(diethylamino)-3-methoxypropan-2-yl]oxy-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxy-dimethylphosphanium is sourced from PubChem (CID 71470643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).