4-(propan-2-ylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid

C20H25F3N6O3 — CID 118742919

IUPAC4-(propan-2-ylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1ncnc2c1CCN(C(=O)NCc1cccnc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O.C2HF3O2/c1-13(2)23-17-15-5-8-24(9-6-16(15)21-12-22-17)18(25)20-11-14-4-3-7-19-10-14;3-2(4,5)1(6)7/h3-4,7,10,12-13H,5-6,8-9,11H2,1-2H3,(H,20,25)(H,21,22,23);(H,6,7)
InChIKeyHHVNTTZICINZQB-UHFFFAOYSA-N
MW454.45 g/mol
LogP2.64
Rot. Bonds4

About 4-(propan-2-ylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid

4-(propan-2-ylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118742919) has the molecular formula C20H25F3N6O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 4-(propan-2-ylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(propan-2-ylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118742919
Molecular FormulaC20H25F3N6O3
Molecular Weight454.45 g/mol
Exact Mass454.19
IUPAC Name4-(propan-2-ylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1ncnc2c1CCN(C(=O)NCc1cccnc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O.C2HF3O2/c1-13(2)23-17-15-5-8-24(9-6-16(15)21-12-22-17)18(25)20-11-14-4-3-7-19-10-14;3-2(4,5)1(6)7/h3-4,7,10,12-13H,5-6,8-9,11H2,1-2H3,(H,20,25)(H,21,22,23);(H,6,7)
InChIKeyHHVNTTZICINZQB-UHFFFAOYSA-N
XLogP2.64
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(propan-2-ylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 118742919) is 4-(propan-2-ylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(propan-2-ylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(propan-2-ylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid is CC(C)Nc1ncnc2c1CCN(C(=O)NCc1cccnc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(propan-2-ylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HHVNTTZICINZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O.C2HF3O2/c1-13(2)23-17-15-5-8-24(9-6-16(15)21-12-22-17)18(25)20-11-14-4-3-7-19-10-14;3-2(4,5)1(6)7/h3-4,7,10,12-13H,5-6,8-9,11H2,1-2H3,(H,20,25)(H,21,22,23);(H,6,7).
What are the key properties of 4-(propan-2-ylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid?
4-(propan-2-ylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 454.45 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylamino)-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).