4-[3-(methylamino)pyrrolidin-1-yl]-8-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine

C20H27N5 — CID 66740491

IUPAC4-[3-(methylamino)pyrrolidin-1-yl]-8-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
SMILESCNC1CCN(c2ncnc3c2C(N)CCC(c2ccccc2)C3)C1
InChIInChI=1S/C20H27N5/c1-22-16-9-10-25(12-16)20-19-17(21)8-7-15(11-18(19)23-13-24-20)14-5-3-2-4-6-14/h2-6,13,15-17,22H,7-12,21H2,1H3
InChIKeyDGLMJSMESISWAR-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.39
Rot. Bonds3

About 4-[3-(methylamino)pyrrolidin-1-yl]-8-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine

4-[3-(methylamino)pyrrolidin-1-yl]-8-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine (PubChem CID 66740491) has the molecular formula C20H27N5 and a molecular weight of 337.47 g/mol. Its IUPAC name is 4-[3-(methylamino)pyrrolidin-1-yl]-8-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine.

Molecular Properties

Compound Name4-[3-(methylamino)pyrrolidin-1-yl]-8-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
PubChem CID66740491
Molecular FormulaC20H27N5
Molecular Weight337.47 g/mol
Exact Mass337.23
IUPAC Name4-[3-(methylamino)pyrrolidin-1-yl]-8-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine
SMILESCNC1CCN(c2ncnc3c2C(N)CCC(c2ccccc2)C3)C1
InChIInChI=1S/C20H27N5/c1-22-16-9-10-25(12-16)20-19-17(21)8-7-15(11-18(19)23-13-24-20)14-5-3-2-4-6-14/h2-6,13,15-17,22H,7-12,21H2,1H3
InChIKeyDGLMJSMESISWAR-UHFFFAOYSA-N
XLogP2.39
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylamino)pyrrolidin-1-yl]-8-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The IUPAC name of 4-[3-(methylamino)pyrrolidin-1-yl]-8-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine (CID 66740491) is 4-[3-(methylamino)pyrrolidin-1-yl]-8-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine.
What is the SMILES notation for 4-[3-(methylamino)pyrrolidin-1-yl]-8-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The canonical SMILES for 4-[3-(methylamino)pyrrolidin-1-yl]-8-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine is CNC1CCN(c2ncnc3c2C(N)CCC(c2ccccc2)C3)C1.
What is the InChIKey of 4-[3-(methylamino)pyrrolidin-1-yl]-8-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
The InChIKey is DGLMJSMESISWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5/c1-22-16-9-10-25(12-16)20-19-17(21)8-7-15(11-18(19)23-13-24-20)14-5-3-2-4-6-14/h2-6,13,15-17,22H,7-12,21H2,1H3.
What are the key properties of 4-[3-(methylamino)pyrrolidin-1-yl]-8-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine?
4-[3-(methylamino)pyrrolidin-1-yl]-8-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine has a molecular weight of 337.47 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylamino)pyrrolidin-1-yl]-8-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-5-amine is sourced from PubChem (CID 66740491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).