CID 88854428

C23H25ClN5O3P — CID 88854428

IUPAC—
SMILESC=[P+]([O-])c1ccccc1Nc1nc(Nc2ccc(CN3CCOCC3)cc2OC)ncc1Cl
InChIInChI=1S/C23H25ClN5O3P/c1-31-20-13-16(15-29-9-11-32-12-10-29)7-8-18(20)27-23-25-14-17(24)22(28-23)26-19-5-3-4-6-21(19)33(2)30/h3-8,13-14H,2,9-12,15H2,1H3,(H2,25,26,27,28)
InChIKeySLWITJUVDNLMPV-UHFFFAOYSA-N
MW485.91 g/mol
LogP3.27
Rot. Bonds8

About CID 88854428

CID 88854428 (PubChem CID 88854428) has the molecular formula C23H25ClN5O3P and a molecular weight of 485.91 g/mol.

Molecular Properties

Compound NameCID 88854428
PubChem CID88854428
Molecular FormulaC23H25ClN5O3P
Molecular Weight485.91 g/mol
Exact Mass485.14
IUPAC Name—
SMILESC=[P+]([O-])c1ccccc1Nc1nc(Nc2ccc(CN3CCOCC3)cc2OC)ncc1Cl
InChIInChI=1S/C23H25ClN5O3P/c1-31-20-13-16(15-29-9-11-32-12-10-29)7-8-18(20)27-23-25-14-17(24)22(28-23)26-19-5-3-4-6-21(19)33(2)30/h3-8,13-14H,2,9-12,15H2,1H3,(H2,25,26,27,28)
InChIKeySLWITJUVDNLMPV-UHFFFAOYSA-N
XLogP3.27
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.91
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[[5-chloro-2-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;[2-[[5-chloro-2-[2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]amino]phenyl]-methyl-oxophosphanium;methane
CID 163468068
2-N-(5-amino-2-cyclopropylphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427246
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
CID 11656686
2-N-(5-amino-4-chloro-2-methoxyphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427231
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide
CID 11577707
4-N-(2-butylphenyl)-5-chloro-2-N-[2-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 58235875
[2-[[5-chloro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 175357427
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
N-[2-[[2-(5-amino-2-methoxy-4-morpholin-4-ylanilino)-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 167455053
5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 175543402
1-[[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]methyl]azetidin-3-ol
CID 68594167
1-[4-[4-[[5-chloro-4-[7-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 59291147

Frequently Asked Questions

What is the IUPAC name of CID 88854428?
The IUPAC name of CID 88854428 (CID 88854428) is not available.
What is the SMILES notation for CID 88854428?
The canonical SMILES for CID 88854428 is C=[P+]([O-])c1ccccc1Nc1nc(Nc2ccc(CN3CCOCC3)cc2OC)ncc1Cl.
What is the InChIKey of CID 88854428?
The InChIKey is SLWITJUVDNLMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN5O3P/c1-31-20-13-16(15-29-9-11-32-12-10-29)7-8-18(20)27-23-25-14-17(24)22(28-23)26-19-5-3-4-6-21(19)33(2)30/h3-8,13-14H,2,9-12,15H2,1H3,(H2,25,26,27,28).
What are the key properties of CID 88854428?
CID 88854428 has a molecular weight of 485.91 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88854428 is sourced from PubChem (CID 88854428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).