6-chloro-N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]pyrimido[5,4-d]pyrimidin-4-amine

C22H18ClN7 — CID 169133305

IUPAC6-chloro-N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(Cl)nc23)ccc1Cc1ccc2c(c1)ncn2C
InChIInChI=1S/C22H18ClN7/c1-13-7-16(28-21-20-18(25-11-26-21)10-24-22(23)29-20)5-4-15(13)8-14-3-6-19-17(9-14)27-12-30(19)2/h3-7,9-12H,8H2,1-2H3,(H,25,26,28)
InChIKeyJZOOKHIZVJYDOT-UHFFFAOYSA-N
MW415.89 g/mol
LogP4.60
Rot. Bonds4

About 6-chloro-N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]pyrimido[5,4-d]pyrimidin-4-amine

6-chloro-N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 169133305) has the molecular formula C22H18ClN7 and a molecular weight of 415.89 g/mol. Its IUPAC name is 6-chloro-N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID169133305
Molecular FormulaC22H18ClN7
Molecular Weight415.89 g/mol
Exact Mass415.13
IUPAC Name6-chloro-N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(Cl)nc23)ccc1Cc1ccc2c(c1)ncn2C
InChIInChI=1S/C22H18ClN7/c1-13-7-16(28-21-20-18(25-11-26-21)10-24-22(23)29-20)5-4-15(13)8-14-3-6-19-17(9-14)27-12-30(19)2/h3-7,9-12H,8H2,1-2H3,(H,25,26,28)
InChIKeyJZOOKHIZVJYDOT-UHFFFAOYSA-N
XLogP4.60
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine
CID 169133534
1-[4-[4-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
CID 169133180
6-N-methoxy-6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 167318715
4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propan-2-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 162429052
2-methyl-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]oxypropan-2-ol
CID 167318578
6-N-(ethoxymethyl)-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-propylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 166927924
4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-N-[2-(trifluoromethoxy)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 166927747
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
6-chloro-N-[4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,2-d]pyrimidin-4-amine
CID 164562062
6-chloro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)phenyl]pyrido[3,2-d]pyrimidin-4-amine;ethane
CID 169133232
6-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
CID 167318559
1-methyl-3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]imidazolidin-2-one
CID 167318661

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]pyrimido[5,4-d]pyrimidin-4-amine (CID 169133305) is 6-chloro-N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]pyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(Cl)nc23)ccc1Cc1ccc2c(c1)ncn2C.
What is the InChIKey of 6-chloro-N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is JZOOKHIZVJYDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN7/c1-13-7-16(28-21-20-18(25-11-26-21)10-24-22(23)29-20)5-4-15(13)8-14-3-6-19-17(9-14)27-12-30(19)2/h3-7,9-12H,8H2,1-2H3,(H,25,26,28).
What are the key properties of 6-chloro-N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]pyrimido[5,4-d]pyrimidin-4-amine?
6-chloro-N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 415.89 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 169133305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).