(3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile

C25H20ClN9O — CID 167318900

IUPAC(3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile
SMILESCn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CC[C@H](C#N)C6)nc45)cc3Cl)ccc21
InChIInChI=1S/C25H20ClN9O/c1-34-14-31-19-9-17(3-4-21(19)34)36-22-5-2-16(8-18(22)26)32-24-23-20(29-13-30-24)11-28-25(33-23)35-7-6-15(10-27)12-35/h2-5,8-9,11,13-15H,6-7,12H2,1H3,(H,29,30,32)/t15-/m1/s1
InChIKeyKGABJEJFLBZYNN-OAHLLOKOSA-N
MW497.95 g/mol
LogP4.85
Rot. Bonds5

About (3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile

(3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile (PubChem CID 167318900) has the molecular formula C25H20ClN9O and a molecular weight of 497.95 g/mol. Its IUPAC name is (3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile
PubChem CID167318900
Molecular FormulaC25H20ClN9O
Molecular Weight497.95 g/mol
Exact Mass497.15
IUPAC Name(3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile
SMILESCn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CC[C@H](C#N)C6)nc45)cc3Cl)ccc21
InChIInChI=1S/C25H20ClN9O/c1-34-14-31-19-9-17(3-4-21(19)34)36-22-5-2-16(8-18(22)26)32-24-23-20(29-13-30-24)11-28-25(33-23)35-7-6-15(10-27)12-35/h2-5,8-9,11,13-15H,6-7,12H2,1H3,(H,29,30,32)/t15-/m1/s1
InChIKeyKGABJEJFLBZYNN-OAHLLOKOSA-N
XLogP4.85
TPSA117.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.95
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-{4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl}-5-{7H-pyrrolo[2,3-d]pyrimidin-4-yloxy}-1H-1,3-benzodiazol-2-amine
CID 17755214
3-(4-(2-chlorophenoxy)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl)-3H-imidazo[4,5-c]pyridine
CID 44419475
N-(3-Chloro-4-(3-chlorophenoxy)phenyl)-5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 56849558
N-(3-chloro-4-phenoxyphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 56851290
6-chloro-2-N-ethyl-7-methoxy-3-N-(pyridin-3-ylmethyl)quinoxaline-2,3-diamine
CID 56952223
US11834453, Example 249
CID 162428781
US11834453, Example 299
CID 166927936
US11834453, Example 229
CID 167318580
US11834453, Example 99
CID 167318586
US11834453, Example 445
CID 167318602
US11834453, Example 146
CID 167318615
US11834453, Example 94
CID 167318690

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile?
The IUPAC name of (3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile (CID 167318900) is (3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile?
The canonical SMILES for (3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile is Cn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CC[C@H](C#N)C6)nc45)cc3Cl)ccc21.
What is the InChIKey of (3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile?
The InChIKey is KGABJEJFLBZYNN-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H20ClN9O/c1-34-14-31-19-9-17(3-4-21(19)34)36-22-5-2-16(8-18(22)26)32-24-23-20(29-13-30-24)11-28-25(33-23)35-7-6-15(10-27)12-35/h2-5,8-9,11,13-15H,6-7,12H2,1H3,(H,29,30,32)/t15-/m1/s1.
What are the key properties of (3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile?
(3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile has a molecular weight of 497.95 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 167318900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).