N-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine

C26H26FN9O2 — CID 166927758

IUPACN-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
SMILESCON1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4F)c3n2)CC1
InChIInChI=1S/C26H26FN9O2/c1-16-22(38-17-4-6-21-19(12-17)31-15-34(21)2)7-5-18(23(16)27)32-25-24-20(29-14-30-25)13-28-26(33-24)35-8-10-36(37-3)11-9-35/h4-7,12-15H,8-11H2,1-3H3,(H,29,30,32)
InChIKeyGJLGYHLHBUOZTD-UHFFFAOYSA-N
MW515.55 g/mol
LogP3.97
Rot. Bonds6

About N-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine

N-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 166927758) has the molecular formula C26H26FN9O2 and a molecular weight of 515.55 g/mol. Its IUPAC name is N-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID166927758
Molecular FormulaC26H26FN9O2
Molecular Weight515.55 g/mol
Exact Mass515.22
IUPAC NameN-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
SMILESCON1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4F)c3n2)CC1
InChIInChI=1S/C26H26FN9O2/c1-16-22(38-17-4-6-21-19(12-17)31-15-34(21)2)7-5-18(23(16)27)32-25-24-20(29-14-30-25)13-28-26(33-24)35-8-10-36(37-3)11-9-35/h4-7,12-15H,8-11H2,1-3H3,(H,29,30,32)
InChIKeyGJLGYHLHBUOZTD-UHFFFAOYSA-N
XLogP3.97
TPSA106.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

Crenolanib
CID 10366136
N-(1-(8-((3-methyl-4-((1-methyl-1H-benzo(d)imidazol-5-yl)oxy)phenyl)amino)pyrimido(5,4-d)pyrimidin-2-yl)piperidin-4-yl)acrylamide
CID 160283094
CP-673451
CID 10158940
2-{4-[(6,7-Difluoro-1h-Benzimidazol-2-Yl)amino]phenoxy}-N-Methyl-3,4'-Bipyridin-2'-Amine
CID 24983496
5-[[1-[(1-Methylimidazol-2-yl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine
CID 50997767
5-{2-[4-(3H-Benzimidazol-4-ylmethyl)piperazin-1-yl]ethoxy}-2-methylquinoline
CID 10150796
N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridin-2-yl]acetamide
CID 11476663
N-[4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 57568544
N-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 57568594
N-[4-[2-(3-ethylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 57568659
N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 59790029
4-(3,4-dihydroisoquinolin-2(1H)-yl)-9-methoxy-5H-pyrimido[5,4-b]indole
CID 942804

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine (CID 166927758) is N-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine is CON1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4F)c3n2)CC1.
What is the InChIKey of N-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is GJLGYHLHBUOZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN9O2/c1-16-22(38-17-4-6-21-19(12-17)31-15-34(21)2)7-5-18(23(16)27)32-25-24-20(29-14-30-25)13-28-26(33-24)35-8-10-36(37-3)11-9-35/h4-7,12-15H,8-11H2,1-3H3,(H,29,30,32).
What are the key properties of N-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine?
N-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 515.55 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 166927758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).