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

C29H35F3N6O4S — CID 154158584

IUPAC2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-amine
SMILESO=S(=O)(c1ccc(NC2(c3ncccc3C(F)(F)F)N=C(OC3CCOCC3)NC3=C2CCNCC3)cc1)N1CCCC1
InChIInChI=1S/C29H35F3N6O4S/c30-29(31,32)24-4-3-13-34-26(24)28(36-20-5-7-22(8-6-20)43(39,40)38-16-1-2-17-38)23-9-14-33-15-10-25(23)35-27(37-28)42-21-11-18-41-19-12-21/h3-8,13,21,33,36H,1-2,9-12,14-19H2,(H,35,37)
InChIKeyDZSXWZHYVPBUNW-UHFFFAOYSA-N
MW620.70 g/mol
LogP3.94
Rot. Bonds6

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

2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 154158584) has the molecular formula C29H35F3N6O4S and a molecular weight of 620.70 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-amine
PubChem CID154158584
Molecular FormulaC29H35F3N6O4S
Molecular Weight620.70 g/mol
Exact Mass620.24
IUPAC Name2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-amine
SMILESO=S(=O)(c1ccc(NC2(c3ncccc3C(F)(F)F)N=C(OC3CCOCC3)NC3=C2CCNCC3)cc1)N1CCCC1
InChIInChI=1S/C29H35F3N6O4S/c30-29(31,32)24-4-3-13-34-26(24)28(36-20-5-7-22(8-6-20)43(39,40)38-16-1-2-17-38)23-9-14-33-15-10-25(23)35-27(37-28)42-21-11-18-41-19-12-21/h3-8,13,21,33,36H,1-2,9-12,14-19H2,(H,35,37)
InChIKeyDZSXWZHYVPBUNW-UHFFFAOYSA-N
XLogP3.94
TPSA117.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.70
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-1,5,6,7,8,9-hexahydropyrimido[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)-4-[3-(trifluoromethyl)-2-pyridinyl]-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-amine (CID 154158584) is 2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-amine is O=S(=O)(c1ccc(NC2(c3ncccc3C(F)(F)F)N=C(OC3CCOCC3)NC3=C2CCNCC3)cc1)N1CCCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is DZSXWZHYVPBUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N6O4S/c30-29(31,32)24-4-3-13-34-26(24)28(36-20-5-7-22(8-6-20)43(39,40)38-16-1-2-17-38)23-9-14-33-15-10-25(23)35-27(37-28)42-21-11-18-41-19-12-21/h3-8,13,21,33,36H,1-2,9-12,14-19H2,(H,35,37).
What are the key properties of 2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-amine?
2-(oxan-4-yloxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 620.70 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 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)-4-[3-(trifluoromethyl)-2-pyridinyl]-1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 154158584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).