3-[[2-[[6-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-fluoro-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one

C27H29FN8O2 — CID 175757976

About 3-[[2-[[6-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-fluoro-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one

3-[[2-[[6-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-fluoro-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one (PubChem CID 175757976) has the molecular formula C27H29FN8O2 and a molecular weight of 516.58 g/mol. Its IUPAC name is 3-[[2-[[6-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-fluoro-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[[2-[[6-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-fluoro-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
• PubChem CID: 175757976
• Molecular Formula: C27H29FN8O2
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.24
• IUPAC Name: 3-[[2-[[6-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-fluoro-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
• SMILES: Cc1cnc(Nc2cnc(N3CC4CN(CC5CC5)CC4C3)c(F)c2)nc1Nn1c(=O)oc2ccccc21
• InChI: InChI=1S/C27H29FN8O2/c1-16-9-30-26(32-24(16)33-36-22-4-2-3-5-23(22)38-27(36)37)31-20-8-21(28)25(29-10-20)35-14-18-12-34(11-17-6-7-17)13-19(18)15-35/h2-5,8-10,17-19H,6-7,11-15H2,1H3,(H2,30,31,32,33)
• InChIKey: KFACDTKUMVWUML-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 104.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[6-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-fluoro-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?

The IUPAC name of 3-[[2-[[6-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-fluoro-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one (CID 175757976) is 3-[[2-[[6-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-fluoro-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[[2-[[6-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-fluoro-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[[2-[[6-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-fluoro-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one is Cc1cnc(Nc2cnc(N3CC4CN(CC5CC5)CC4C3)c(F)c2)nc1Nn1c(=O)oc2ccccc21.

What is the InChIKey of 3-[[2-[[6-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-fluoro-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?

The InChIKey is KFACDTKUMVWUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O2/c1-16-9-30-26(32-24(16)33-36-22-4-2-3-5-23(22)38-27(36)37)31-20-8-21(28)25(29-10-20)35-14-18-12-34(11-17-6-7-17)13-19(18)15-35/h2-5,8-10,17-19H,6-7,11-15H2,1H3,(H2,30,31,32,33).

What are the key properties of 3-[[2-[[6-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-fluoro-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one?

3-[[2-[[6-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-fluoro-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one has a molecular weight of 516.58 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[6-[2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-fluoro-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one is sourced from PubChem (CID 175757976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).