7-(5-fluoropyrimidin-2-yl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide

C19H25FN6O — CID 97406126

IUPAC7-(5-fluoropyrimidin-2-yl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide
SMILESCNC(=O)c1cc2c(nc1NCC(C)C)CCN(c1ncc(F)cn1)CC2
InChIInChI=1S/C19H25FN6O/c1-12(2)9-22-17-15(18(27)21-3)8-13-4-6-26(7-5-16(13)25-17)19-23-10-14(20)11-24-19/h8,10-12H,4-7,9H2,1-3H3,(H,21,27)(H,22,25)
InChIKeyWZJQFBUOTCUNHG-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.04
Rot. Bonds5

About 7-(5-fluoropyrimidin-2-yl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide

7-(5-fluoropyrimidin-2-yl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide (PubChem CID 97406126) has the molecular formula C19H25FN6O and a molecular weight of 372.45 g/mol. Its IUPAC name is 7-(5-fluoropyrimidin-2-yl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide.

Molecular Properties

Compound Name7-(5-fluoropyrimidin-2-yl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide
PubChem CID97406126
Molecular FormulaC19H25FN6O
Molecular Weight372.45 g/mol
Exact Mass372.21
IUPAC Name7-(5-fluoropyrimidin-2-yl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide
SMILESCNC(=O)c1cc2c(nc1NCC(C)C)CCN(c1ncc(F)cn1)CC2
InChIInChI=1S/C19H25FN6O/c1-12(2)9-22-17-15(18(27)21-3)8-13-4-6-26(7-5-16(13)25-17)19-23-10-14(20)11-24-19/h8,10-12H,4-7,9H2,1-3H3,(H,21,27)(H,22,25)
InChIKeyWZJQFBUOTCUNHG-UHFFFAOYSA-N
XLogP2.04
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(5-fluoropyrimidin-2-yl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide?
The IUPAC name of 7-(5-fluoropyrimidin-2-yl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide (CID 97406126) is 7-(5-fluoropyrimidin-2-yl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide.
What is the SMILES notation for 7-(5-fluoropyrimidin-2-yl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide?
The canonical SMILES for 7-(5-fluoropyrimidin-2-yl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide is CNC(=O)c1cc2c(nc1NCC(C)C)CCN(c1ncc(F)cn1)CC2.
What is the InChIKey of 7-(5-fluoropyrimidin-2-yl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide?
The InChIKey is WZJQFBUOTCUNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6O/c1-12(2)9-22-17-15(18(27)21-3)8-13-4-6-26(7-5-16(13)25-17)19-23-10-14(20)11-24-19/h8,10-12H,4-7,9H2,1-3H3,(H,21,27)(H,22,25).
What are the key properties of 7-(5-fluoropyrimidin-2-yl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide?
7-(5-fluoropyrimidin-2-yl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide has a molecular weight of 372.45 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-fluoropyrimidin-2-yl)-N-methyl-2-(2-methylpropylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide is sourced from PubChem (CID 97406126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).