[2-[[5-chloro-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-iodooxy-dimethylphosphanium

C28H36ClIN6O2P+ — CID 129110471

IUPAC[2-[[5-chloro-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-iodooxy-dimethylphosphanium
SMILESCOc1cc(N2CCC3(CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2[P+](C)(C)OI)n1
InChIInChI=1S/C28H36ClIN6O2P/c1-37-24-18-20(36-16-12-28(13-17-36)10-14-31-15-11-28)8-9-22(24)34-27-32-19-21(29)26(35-27)33-23-6-4-5-7-25(23)39(2,3)38-30/h4-9,18-19,31H,10-17H2,1-3H3,(H2,32,33,34,35)/q+1
InChIKeyWHAMBVKSGDADQU-UHFFFAOYSA-N
MW681.97 g/mol
LogP6.78
Rot. Bonds8

About [2-[[5-chloro-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-iodooxy-dimethylphosphanium

[2-[[5-chloro-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-iodooxy-dimethylphosphanium (PubChem CID 129110471) has the molecular formula C28H36ClIN6O2P+ and a molecular weight of 681.97 g/mol. Its IUPAC name is [2-[[5-chloro-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-iodooxy-dimethylphosphanium.

Molecular Properties

Compound Name[2-[[5-chloro-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-iodooxy-dimethylphosphanium
PubChem CID129110471
Molecular FormulaC28H36ClIN6O2P+
Molecular Weight681.97 g/mol
Exact Mass681.14
IUPAC Name[2-[[5-chloro-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-iodooxy-dimethylphosphanium
SMILESCOc1cc(N2CCC3(CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2[P+](C)(C)OI)n1
InChIInChI=1S/C28H36ClIN6O2P/c1-37-24-18-20(36-16-12-28(13-17-36)10-14-31-15-11-28)8-9-22(24)34-27-32-19-21(29)26(35-27)33-23-6-4-5-7-25(23)39(2,3)38-30/h4-9,18-19,31H,10-17H2,1-3H3,(H2,32,33,34,35)/q+1
InChIKeyWHAMBVKSGDADQU-UHFFFAOYSA-N
XLogP6.78
TPSA83.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.97
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[[5-chloro-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-iodooxy-dimethylphosphanium with MolForge

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Related Compounds

5-chloro-4-N-[2-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenoxy]phenyl]-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155142747
5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 175543402
3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-10-one
CID 141457800
N-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
CID 165394559
2-N-[4-(3-azaspiro[5.5]undecan-9-yl)-2-methoxyphenyl]-5-chloro-4-N-(2-methylphosphanylphenyl)pyrimidine-2,4-diamine
CID 129110466
2-[3-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid
CID 169086959
5-chloro-2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-(2-prop-1-en-2-ylphenyl)pyrimidine-2,4-diamine
CID 153308226
2-[5-chloro-2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-ol
CID 177118070
5-chloro-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine
CID 167437039
2-N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-N-[2-[methyl(methylsulfanyl)amino]phenyl]pyrimidine-2,4-diamine
CID 166947576
1-[2-[[5-chloro-2-[2-methoxy-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 177118042
2-N-(5-amino-4-chloro-2-methoxyphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427231

Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-iodooxy-dimethylphosphanium?
The IUPAC name of [2-[[5-chloro-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-iodooxy-dimethylphosphanium (CID 129110471) is [2-[[5-chloro-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-iodooxy-dimethylphosphanium.
What is the SMILES notation for [2-[[5-chloro-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-iodooxy-dimethylphosphanium?
The canonical SMILES for [2-[[5-chloro-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-iodooxy-dimethylphosphanium is COc1cc(N2CCC3(CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2[P+](C)(C)OI)n1.
What is the InChIKey of [2-[[5-chloro-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-iodooxy-dimethylphosphanium?
The InChIKey is WHAMBVKSGDADQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClIN6O2P/c1-37-24-18-20(36-16-12-28(13-17-36)10-14-31-15-11-28)8-9-22(24)34-27-32-19-21(29)26(35-27)33-23-6-4-5-7-25(23)39(2,3)38-30/h4-9,18-19,31H,10-17H2,1-3H3,(H2,32,33,34,35)/q+1.
What are the key properties of [2-[[5-chloro-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-iodooxy-dimethylphosphanium?
[2-[[5-chloro-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-iodooxy-dimethylphosphanium has a molecular weight of 681.97 g/mol, XLogP of 6.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-chloro-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-iodooxy-dimethylphosphanium is sourced from PubChem (CID 129110471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).