N-cyclopropyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid

C18H21F3N4O2S — CID 155869088

IUPACN-cyclopropyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1nc2c(c(NC3CC3)n1)CCN(Cc1ccsc1)CC2
InChIInChI=1S/C16H20N4S.C2HF3O2/c1-2-13(1)19-16-14-3-6-20(9-12-5-8-21-10-12)7-4-15(14)17-11-18-16;3-2(4,5)1(6)7/h5,8,10-11,13H,1-4,6-7,9H2,(H,17,18,19);(H,6,7)
InChIKeyRYLRBGHXFARJDA-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.35
Rot. Bonds4

About N-cyclopropyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid

N-cyclopropyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 155869088) has the molecular formula C18H21F3N4O2S and a molecular weight of 414.45 g/mol. Its IUPAC name is N-cyclopropyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopropyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID155869088
Molecular FormulaC18H21F3N4O2S
Molecular Weight414.45 g/mol
Exact Mass414.13
IUPAC NameN-cyclopropyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1nc2c(c(NC3CC3)n1)CCN(Cc1ccsc1)CC2
InChIInChI=1S/C16H20N4S.C2HF3O2/c1-2-13(1)19-16-14-3-6-20(9-12-5-8-21-10-12)7-4-15(14)17-11-18-16;3-2(4,5)1(6)7/h5,8,10-11,13H,1-4,6-7,9H2,(H,17,18,19);(H,6,7)
InChIKeyRYLRBGHXFARJDA-UHFFFAOYSA-N
XLogP3.35
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopropyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid (CID 155869088) is N-cyclopropyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopropyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopropyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1nc2c(c(NC3CC3)n1)CCN(Cc1ccsc1)CC2.
What is the InChIKey of N-cyclopropyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is RYLRBGHXFARJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S.C2HF3O2/c1-2-13(1)19-16-14-3-6-20(9-12-5-8-21-10-12)7-4-15(14)17-11-18-16;3-2(4,5)1(6)7/h5,8,10-11,13H,1-4,6-7,9H2,(H,17,18,19);(H,6,7).
What are the key properties of N-cyclopropyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
N-cyclopropyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 414.45 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).