N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine

C24H21ClN8O — CID 166927934

IUPACN-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CCCC6)nc45)cc3Cl)ccc21
InChIInChI=1S/C24H21ClN8O/c1-32-14-29-18-11-16(5-6-20(18)32)34-21-7-4-15(10-17(21)25)30-23-22-19(27-13-28-23)12-26-24(31-22)33-8-2-3-9-33/h4-7,10-14H,2-3,8-9H2,1H3,(H,27,28,30)
InChIKeyCZGJATHAORXUPD-UHFFFAOYSA-N
MW472.94 g/mol
LogP5.10
Rot. Bonds5

About N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine

N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 166927934) has the molecular formula C24H21ClN8O and a molecular weight of 472.94 g/mol. Its IUPAC name is N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine
PubChem CID166927934
Molecular FormulaC24H21ClN8O
Molecular Weight472.94 g/mol
Exact Mass472.15
IUPAC NameN-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CCCC6)nc45)cc3Cl)ccc21
InChIInChI=1S/C24H21ClN8O/c1-32-14-29-18-11-16(5-6-20(18)32)34-21-7-4-15(10-17(21)25)30-23-22-19(27-13-28-23)12-26-24(31-22)33-8-2-3-9-33/h4-7,10-14H,2-3,8-9H2,1H3,(H,27,28,30)
InChIKeyCZGJATHAORXUPD-UHFFFAOYSA-N
XLogP5.10
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.94
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-(4-aminopiperidin-1-yl)-N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 159103894
2-[(3S)-1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetonitrile
CID 167318631
tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]acetate
CID 159057652
6-(4,4-dimethyl-1,4-azasilinan-1-yl)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318885
tert-butyl 2-[1-[4-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]azetidin-3-yl]acetate
CID 157051184
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(3-methylpyrrolidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 166927650
(3R)-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 167318776
6-[3-(difluoromethyl)azetidin-1-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 166927838
1-[4-[2-chloro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-ol
CID 162428845
N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 166927906
(1S,5R)-3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexane-6-carbonitrile
CID 167318588
(3R,4S)-4-methoxy-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 167318830

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine (CID 166927934) is N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine is Cn1cnc2cc(Oc3ccc(Nc4ncnc5cnc(N6CCCC6)nc45)cc3Cl)ccc21.
What is the InChIKey of N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is CZGJATHAORXUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN8O/c1-32-14-29-18-11-16(5-6-20(18)32)34-21-7-4-15(10-17(21)25)30-23-22-19(27-13-28-23)12-26-24(31-22)33-8-2-3-9-33/h4-7,10-14H,2-3,8-9H2,1H3,(H,27,28,30).
What are the key properties of N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine?
N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 472.94 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 166927934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).