2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C29H33F3N6O4S — CID 24783148

IUPAC2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESO=S(=O)(c1ccc(Nc2nc(OC3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1)N1CCCC1
InChIInChI=1S/C29H33F3N6O4S/c30-29(31,32)24-4-3-13-33-27(24)37-16-9-23-25(10-17-37)35-28(42-21-11-18-41-19-12-21)36-26(23)34-20-5-7-22(8-6-20)43(39,40)38-14-1-2-15-38/h3-8,13,21H,1-2,9-12,14-19H2,(H,34,35,36)
InChIKeyXSJXDXKBXGFTPG-UHFFFAOYSA-N
MW618.68 g/mol
LogP4.58
Rot. Bonds7

About 2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 24783148) has the molecular formula C29H33F3N6O4S and a molecular weight of 618.68 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID24783148
Molecular FormulaC29H33F3N6O4S
Molecular Weight618.68 g/mol
Exact Mass618.22
IUPAC Name2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESO=S(=O)(c1ccc(Nc2nc(OC3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1)N1CCCC1
InChIInChI=1S/C29H33F3N6O4S/c30-29(31,32)24-4-3-13-33-27(24)37-16-9-23-25(10-17-37)35-28(42-21-11-18-41-19-12-21)36-26(23)34-20-5-7-22(8-6-20)43(39,40)38-14-1-2-15-38/h3-8,13,21H,1-2,9-12,14-19H2,(H,34,35,36)
InChIKeyXSJXDXKBXGFTPG-UHFFFAOYSA-N
XLogP4.58
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.68
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 24783148) is 2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is O=S(=O)(c1ccc(Nc2nc(OC3CCOCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1)N1CCCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is XSJXDXKBXGFTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O4S/c30-29(31,32)24-4-3-13-33-27(24)37-16-9-23-25(10-17-37)35-28(42-21-11-18-41-19-12-21)36-26(23)34-20-5-7-22(8-6-20)43(39,40)38-14-1-2-15-38/h3-8,13,21H,1-2,9-12,14-19H2,(H,34,35,36).
What are the key properties of 2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 618.68 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 24783148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).