3-[8-(2,6-difluorophenyl)-2-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide

C36H36F2N8O3 — CID 143596935

IUPAC3-[8-(2,6-difluorophenyl)-2-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc2c(c1)[nH]c(=O)n2C1CCN(c2nc(-c3cc(C(=O)NC(C)C)ccc3C)c3c(n2)N(c2c(F)cccc2F)C(=O)NC3)CC1
InChIInChI=1S/C36H36F2N8O3/c1-19(2)40-33(47)22-10-9-21(4)24(17-22)30-25-18-39-35(48)46(31-26(37)6-5-7-27(31)38)32(25)43-34(42-30)44-14-12-23(13-15-44)45-29-11-8-20(3)16-28(29)41-36(45)49/h5-11,16-17,19,23H,12-15,18H2,1-4H3,(H,39,48)(H,40,47)(H,41,49)
InChIKeyZOZHPKDYLZQOGR-UHFFFAOYSA-N
MW666.73 g/mol
LogP6.02
Rot. Bonds6

About 3-[8-(2,6-difluorophenyl)-2-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide

3-[8-(2,6-difluorophenyl)-2-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide (PubChem CID 143596935) has the molecular formula C36H36F2N8O3 and a molecular weight of 666.73 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-2-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
PubChem CID143596935
Molecular FormulaC36H36F2N8O3
Molecular Weight666.73 g/mol
Exact Mass666.29
IUPAC Name3-[8-(2,6-difluorophenyl)-2-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc2c(c1)[nH]c(=O)n2C1CCN(c2nc(-c3cc(C(=O)NC(C)C)ccc3C)c3c(n2)N(c2c(F)cccc2F)C(=O)NC3)CC1
InChIInChI=1S/C36H36F2N8O3/c1-19(2)40-33(47)22-10-9-21(4)24(17-22)30-25-18-39-35(48)46(31-26(37)6-5-7-27(31)38)32(25)43-34(42-30)44-14-12-23(13-15-44)45-29-11-8-20(3)16-28(29)41-36(45)49/h5-11,16-17,19,23H,12-15,18H2,1-4H3,(H,39,48)(H,40,47)(H,41,49)
InChIKeyZOZHPKDYLZQOGR-UHFFFAOYSA-N
XLogP6.02
TPSA128.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.73
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[8-(2,6-difluorophenyl)-2-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide (CID 143596935) is 3-[8-(2,6-difluorophenyl)-2-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide is Cc1ccc2c(c1)[nH]c(=O)n2C1CCN(c2nc(-c3cc(C(=O)NC(C)C)ccc3C)c3c(n2)N(c2c(F)cccc2F)C(=O)NC3)CC1.
What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?
The InChIKey is ZOZHPKDYLZQOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N8O3/c1-19(2)40-33(47)22-10-9-21(4)24(17-22)30-25-18-39-35(48)46(31-26(37)6-5-7-27(31)38)32(25)43-34(42-30)44-14-12-23(13-15-44)45-29-11-8-20(3)16-28(29)41-36(45)49/h5-11,16-17,19,23H,12-15,18H2,1-4H3,(H,39,48)(H,40,47)(H,41,49).
What are the key properties of 3-[8-(2,6-difluorophenyl)-2-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?
3-[8-(2,6-difluorophenyl)-2-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 666.73 g/mol, XLogP of 6.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,6-difluorophenyl)-2-[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 143596935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).