7-(5-fluoropyrimidin-2-yl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C17H21FN6 — CID 97404617

IUPAC7-(5-fluoropyrimidin-2-yl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCc1nc(N2CCCC2)nc2c1CCN(c1ncc(F)cn1)CC2
InChIInChI=1S/C17H21FN6/c1-12-14-4-8-24(16-19-10-13(18)11-20-16)9-5-15(14)22-17(21-12)23-6-2-3-7-23/h10-11H,2-9H2,1H3
InChIKeyOXJNXZTYGNVFIW-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.92
Rot. Bonds2

About 7-(5-fluoropyrimidin-2-yl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

7-(5-fluoropyrimidin-2-yl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 97404617) has the molecular formula C17H21FN6 and a molecular weight of 328.39 g/mol. Its IUPAC name is 7-(5-fluoropyrimidin-2-yl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name7-(5-fluoropyrimidin-2-yl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID97404617
Molecular FormulaC17H21FN6
Molecular Weight328.39 g/mol
Exact Mass328.18
IUPAC Name7-(5-fluoropyrimidin-2-yl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCc1nc(N2CCCC2)nc2c1CCN(c1ncc(F)cn1)CC2
InChIInChI=1S/C17H21FN6/c1-12-14-4-8-24(16-19-10-13(18)11-20-16)9-5-15(14)22-17(21-12)23-6-2-3-7-23/h10-11H,2-9H2,1H3
InChIKeyOXJNXZTYGNVFIW-UHFFFAOYSA-N
XLogP1.92
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine;hydrochloride
CID 73354999
4-[1-(Cyclopropylmethyl)piperidin-4-yl]-5-methylpyrimidine
CID 73440387
4-Ethyl-7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97404766
7-(5-Ethylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97462146
6-(5-fluoropyrimidin-2-yl)-N-propan-2-yl-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 97515304
2,4-Dimethyl-7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97515567
4-Methyl-7-[6-(trifluoromethyl)pyrimidin-4-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97515943
N,N-dimethyl-7-[6-(trifluoromethyl)pyrimidin-4-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97516359
7-[(1-Methylpyrazol-4-yl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97516402
7-[(1-Methylimidazol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97516629
7-(5-Fluoropyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97516641
4-(4-Methylpiperazin-1-yl)-7-(5-methylpyrimidin-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97516642

Frequently Asked Questions

What is the IUPAC name of 7-(5-fluoropyrimidin-2-yl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 7-(5-fluoropyrimidin-2-yl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 97404617) is 7-(5-fluoropyrimidin-2-yl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 7-(5-fluoropyrimidin-2-yl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 7-(5-fluoropyrimidin-2-yl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is Cc1nc(N2CCCC2)nc2c1CCN(c1ncc(F)cn1)CC2.
What is the InChIKey of 7-(5-fluoropyrimidin-2-yl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is OXJNXZTYGNVFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6/c1-12-14-4-8-24(16-19-10-13(18)11-20-16)9-5-15(14)22-17(21-12)23-6-2-3-7-23/h10-11H,2-9H2,1H3.
What are the key properties of 7-(5-fluoropyrimidin-2-yl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
7-(5-fluoropyrimidin-2-yl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 328.39 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-fluoropyrimidin-2-yl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 97404617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).