1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-(4-fluorophenyl)guanidine

C22H30FN7 — CID 154409996

IUPAC1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-(4-fluorophenyl)guanidine
SMILESCCN1CCCC(Nc2cc(C)nc(N=C(N)N(c3ccc(F)cc3)C3CC3)n2)C1
InChIInChI=1S/C22H30FN7/c1-3-29-12-4-5-17(14-29)26-20-13-15(2)25-22(27-20)28-21(24)30(19-10-11-19)18-8-6-16(23)7-9-18/h6-9,13,17,19H,3-5,10-12,14H2,1-2H3,(H3,24,25,26,27,28)
InChIKeyFFSRMFFNMQUZTJ-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.44
Rot. Bonds6

About 1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-(4-fluorophenyl)guanidine

1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-(4-fluorophenyl)guanidine (PubChem CID 154409996) has the molecular formula C22H30FN7 and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-(4-fluorophenyl)guanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-(4-fluorophenyl)guanidine
PubChem CID154409996
Molecular FormulaC22H30FN7
Molecular Weight411.53 g/mol
Exact Mass411.25
IUPAC Name1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-(4-fluorophenyl)guanidine
SMILESCCN1CCCC(Nc2cc(C)nc(N=C(N)N(c3ccc(F)cc3)C3CC3)n2)C1
InChIInChI=1S/C22H30FN7/c1-3-29-12-4-5-17(14-29)26-20-13-15(2)25-22(27-20)28-21(24)30(19-10-11-19)18-8-6-16(23)7-9-18/h6-9,13,17,19H,3-5,10-12,14H2,1-2H3,(H3,24,25,26,27,28)
InChIKeyFFSRMFFNMQUZTJ-UHFFFAOYSA-N
XLogP3.44
TPSA82.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-(4-fluorophenyl)guanidine?
The IUPAC name of 1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-(4-fluorophenyl)guanidine (CID 154409996) is 1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-(4-fluorophenyl)guanidine.
What is the SMILES notation for 1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-(4-fluorophenyl)guanidine?
The canonical SMILES for 1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-(4-fluorophenyl)guanidine is CCN1CCCC(Nc2cc(C)nc(N=C(N)N(c3ccc(F)cc3)C3CC3)n2)C1.
What is the InChIKey of 1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-(4-fluorophenyl)guanidine?
The InChIKey is FFSRMFFNMQUZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN7/c1-3-29-12-4-5-17(14-29)26-20-13-15(2)25-22(27-20)28-21(24)30(19-10-11-19)18-8-6-16(23)7-9-18/h6-9,13,17,19H,3-5,10-12,14H2,1-2H3,(H3,24,25,26,27,28).
What are the key properties of 1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-(4-fluorophenyl)guanidine?
1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-(4-fluorophenyl)guanidine has a molecular weight of 411.53 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-(4-fluorophenyl)guanidine is sourced from PubChem (CID 154409996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).