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

C26H26FN9O2 — CID 167318584

IUPACN-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
SMILESCON1CCN(c2ncc3ncnc(Nc4cc(C)c(Oc5ccc6c(c5)ncn6C)cc4F)c3n2)CC1
InChIInChI=1S/C26H26FN9O2/c1-16-10-19(18(27)12-23(16)38-17-4-5-22-20(11-17)31-15-34(22)2)32-25-24-21(29-14-30-25)13-28-26(33-24)35-6-8-36(37-3)9-7-35/h4-5,10-15H,6-9H2,1-3H3,(H,29,30,32)
InChIKeyZZOLYEMJVTYRMB-UHFFFAOYSA-N
MW515.55 g/mol
LogP3.97
Rot. Bonds6

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

N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318584) has the molecular formula C26H26FN9O2 and a molecular weight of 515.55 g/mol. Its IUPAC name is N-[2-fluoro-5-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-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID167318584
Molecular FormulaC26H26FN9O2
Molecular Weight515.55 g/mol
Exact Mass515.22
IUPAC NameN-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
SMILESCON1CCN(c2ncc3ncnc(Nc4cc(C)c(Oc5ccc6c(c5)ncn6C)cc4F)c3n2)CC1
InChIInChI=1S/C26H26FN9O2/c1-16-10-19(18(27)12-23(16)38-17-4-5-22-20(11-17)31-15-34(22)2)32-25-24-21(29-14-30-25)13-28-26(33-24)35-6-8-36(37-3)9-7-35/h4-5,10-15H,6-9H2,1-3H3,(H,29,30,32)
InChIKeyZZOLYEMJVTYRMB-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

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-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-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine (CID 167318584) is N-[2-fluoro-5-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-5-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-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine is CON1CCN(c2ncc3ncnc(Nc4cc(C)c(Oc5ccc6c(c5)ncn6C)cc4F)c3n2)CC1.
What is the InChIKey of N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is ZZOLYEMJVTYRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN9O2/c1-16-10-19(18(27)12-23(16)38-17-4-5-22-20(11-17)31-15-34(22)2)32-25-24-21(29-14-30-25)13-28-26(33-24)35-6-8-36(37-3)9-7-35/h4-5,10-15H,6-9H2,1-3H3,(H,29,30,32).
What are the key properties of N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine?
N-[2-fluoro-5-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-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-(4-methoxypiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).