N-[5-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine

C33H35FN8O — CID 134324557

IUPACN-[5-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine
SMILESCC(C)c1c2cc(-c3nc(Nc4ccc(N5CC6OCCN(Cc7ccccc7)C6C5)cn4)ncc3F)ccc2nn1C
InChIInChI=1S/C33H35FN8O/c1-21(2)32-25-15-23(9-11-27(25)39-40(32)3)31-26(34)17-36-33(38-31)37-30-12-10-24(16-35-30)42-19-28-29(20-42)43-14-13-41(28)18-22-7-5-4-6-8-22/h4-12,15-17,21,28-29H,13-14,18-20H2,1-3H3,(H,35,36,37,38)
InChIKeyWPDZEKUCTQHPOG-UHFFFAOYSA-N
MW578.70 g/mol
LogP5.52
Rot. Bonds7

About N-[5-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine

N-[5-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine (PubChem CID 134324557) has the molecular formula C33H35FN8O and a molecular weight of 578.70 g/mol. Its IUPAC name is N-[5-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine
PubChem CID134324557
Molecular FormulaC33H35FN8O
Molecular Weight578.70 g/mol
Exact Mass578.29
IUPAC NameN-[5-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine
SMILESCC(C)c1c2cc(-c3nc(Nc4ccc(N5CC6OCCN(Cc7ccccc7)C6C5)cn4)ncc3F)ccc2nn1C
InChIInChI=1S/C33H35FN8O/c1-21(2)32-25-15-23(9-11-27(25)39-40(32)3)31-26(34)17-36-33(38-31)37-30-12-10-24(16-35-30)42-19-28-29(20-42)43-14-13-41(28)18-22-7-5-4-6-8-22/h4-12,15-17,21,28-29H,13-14,18-20H2,1-3H3,(H,35,36,37,38)
InChIKeyWPDZEKUCTQHPOG-UHFFFAOYSA-N
XLogP5.52
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine (CID 134324557) is N-[5-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine is CC(C)c1c2cc(-c3nc(Nc4ccc(N5CC6OCCN(Cc7ccccc7)C6C5)cn4)ncc3F)ccc2nn1C.
What is the InChIKey of N-[5-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine?
The InChIKey is WPDZEKUCTQHPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN8O/c1-21(2)32-25-15-23(9-11-27(25)39-40(32)3)31-26(34)17-36-33(38-31)37-30-12-10-24(16-35-30)42-19-28-29(20-42)43-14-13-41(28)18-22-7-5-4-6-8-22/h4-12,15-17,21,28-29H,13-14,18-20H2,1-3H3,(H,35,36,37,38).
What are the key properties of N-[5-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine?
N-[5-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine has a molecular weight of 578.70 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-2-pyridinyl]-5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 134324557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).