7-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C18H24FN7 — CID 97404646

IUPAC7-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCN(C)c1nc(N2CCCC2)nc2c1CCN(c1ncc(F)cn1)CC2
InChIInChI=1S/C18H24FN7/c1-24(2)16-14-5-9-26(17-20-11-13(19)12-21-17)10-6-15(14)22-18(23-16)25-7-3-4-8-25/h11-12H,3-10H2,1-2H3
InChIKeyPRADSWKAUUWFFJ-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.68
Rot. Bonds3

About 7-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

7-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 97404646) has the molecular formula C18H24FN7 and a molecular weight of 357.44 g/mol. Its IUPAC name is 7-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name7-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID97404646
Molecular FormulaC18H24FN7
Molecular Weight357.44 g/mol
Exact Mass357.21
IUPAC Name7-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCN(C)c1nc(N2CCCC2)nc2c1CCN(c1ncc(F)cn1)CC2
InChIInChI=1S/C18H24FN7/c1-24(2)16-14-5-9-26(17-20-11-13(19)12-21-17)10-6-15(14)22-18(23-16)25-7-3-4-8-25/h11-12H,3-10H2,1-2H3
InChIKeyPRADSWKAUUWFFJ-UHFFFAOYSA-N
XLogP1.68
TPSA61.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dimethyl-4-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
CID 56708235
1-{7-[(1-methyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}piperidine-3-carbonitrile
CID 56883621
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
N,N-dimethyl-7-[(1-methylimidazol-2-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97515640
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-(cyclopentylmethyl)-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97516377

Frequently Asked Questions

What is the IUPAC name of 7-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 7-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 97404646) is 7-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 7-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 7-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CN(C)c1nc(N2CCCC2)nc2c1CCN(c1ncc(F)cn1)CC2.
What is the InChIKey of 7-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is PRADSWKAUUWFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN7/c1-24(2)16-14-5-9-26(17-20-11-13(19)12-21-17)10-6-15(14)22-18(23-16)25-7-3-4-8-25/h11-12H,3-10H2,1-2H3.
What are the key properties of 7-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
7-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 357.44 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 97404646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).