N-(4-cyclopropylphenyl)-2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;methylcarbamic acid

C29H34F3N7O3 — CID 90107395

About N-(4-cyclopropylphenyl)-2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;methylcarbamic acid

N-(4-cyclopropylphenyl)-2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;methylcarbamic acid (PubChem CID 90107395) has the molecular formula C29H34F3N7O3 and a molecular weight of 585.63 g/mol. Its IUPAC name is N-(4-cyclopropylphenyl)-2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;methylcarbamic acid.

Molecular Properties

• Compound Name: N-(4-cyclopropylphenyl)-2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;methylcarbamic acid
• PubChem CID: 90107395
• Molecular Formula: C29H34F3N7O3
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.27
• IUPAC Name: N-(4-cyclopropylphenyl)-2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;methylcarbamic acid
• SMILES: CNC(=O)O.FC(F)(F)c1cccnc1N1CCc2nc(N3CCOCC3)nc(Nc3ccc(C4CC4)cc3)c2CC1
• InChI: InChI=1S/C27H29F3N6O.C2H5NO2/c28-27(29,30)22-2-1-11-31-25(22)35-12-9-21-23(10-13-35)33-26(36-14-16-37-17-15-36)34-24(21)32-20-7-5-19(6-8-20)18-3-4-18;1-3-2(4)5/h1-2,5-8,11,18H,3-4,9-10,12-17H2,(H,32,33,34);3H,1H3,(H,4,5)
• InChIKey: UBICNSMZGBWIDR-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 115.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopropylphenyl)-2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;methylcarbamic acid?

The IUPAC name of N-(4-cyclopropylphenyl)-2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;methylcarbamic acid (CID 90107395) is N-(4-cyclopropylphenyl)-2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;methylcarbamic acid.

What is the SMILES notation for N-(4-cyclopropylphenyl)-2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;methylcarbamic acid?

The canonical SMILES for N-(4-cyclopropylphenyl)-2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;methylcarbamic acid is CNC(=O)O.FC(F)(F)c1cccnc1N1CCc2nc(N3CCOCC3)nc(Nc3ccc(C4CC4)cc3)c2CC1.

What is the InChIKey of N-(4-cyclopropylphenyl)-2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;methylcarbamic acid?

The InChIKey is UBICNSMZGBWIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O.C2H5NO2/c28-27(29,30)22-2-1-11-31-25(22)35-12-9-21-23(10-13-35)33-26(36-14-16-37-17-15-36)34-24(21)32-20-7-5-19(6-8-20)18-3-4-18;1-3-2(4)5/h1-2,5-8,11,18H,3-4,9-10,12-17H2,(H,32,33,34);3H,1H3,(H,4,5).

What are the key properties of N-(4-cyclopropylphenyl)-2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;methylcarbamic acid?

N-(4-cyclopropylphenyl)-2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;methylcarbamic acid has a molecular weight of 585.63 g/mol, XLogP of 4.84, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyclopropylphenyl)-2-morpholin-4-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;methylcarbamic acid is sourced from PubChem (CID 90107395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).