4-N-[(2-cyclopentyl-9-methyl-1-methylidene-7,8-didehydro-6H-cyclohepta[c]pyridin-3-yl)methyl]-5-(3-fluorobenzenecarboximidoyl)pyrimidine-4,6-diamine

C29H29FN6 — CID 146419144

IUPAC4-N-[(2-cyclopentyl-9-methyl-1-methylidene-7,8-didehydro-6H-cyclohepta[c]pyridin-3-yl)methyl]-5-(3-fluorobenzenecarboximidoyl)pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1cccc(F)c1)c1c(N)ncnc1NCC1=CC2=CCC#CC(C)=C2C(=C)N1C1CCCC1
InChIInChI=1S/C29H29FN6/c1-18-8-3-4-9-20-15-24(36(19(2)25(18)20)23-12-5-6-13-23)16-33-29-26(28(32)34-17-35-29)27(31)21-10-7-11-22(30)14-21/h7,9-11,14-15,17,23,31H,2,4-6,12-13,16H2,1H3,(H3,32,33,34,35)/b31-27+
InChIKeyVJHBENJAZQUZPO-TVKQRKNISA-N
MW480.59 g/mol
LogP5.33
Rot. Bonds6

About 4-N-[(2-cyclopentyl-9-methyl-1-methylidene-7,8-didehydro-6H-cyclohepta[c]pyridin-3-yl)methyl]-5-(3-fluorobenzenecarboximidoyl)pyrimidine-4,6-diamine

4-N-[(2-cyclopentyl-9-methyl-1-methylidene-7,8-didehydro-6H-cyclohepta[c]pyridin-3-yl)methyl]-5-(3-fluorobenzenecarboximidoyl)pyrimidine-4,6-diamine (PubChem CID 146419144) has the molecular formula C29H29FN6 and a molecular weight of 480.59 g/mol. Its IUPAC name is 4-N-[(2-cyclopentyl-9-methyl-1-methylidene-7,8-didehydro-6H-cyclohepta[c]pyridin-3-yl)methyl]-5-(3-fluorobenzenecarboximidoyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(2-cyclopentyl-9-methyl-1-methylidene-7,8-didehydro-6H-cyclohepta[c]pyridin-3-yl)methyl]-5-(3-fluorobenzenecarboximidoyl)pyrimidine-4,6-diamine
PubChem CID146419144
Molecular FormulaC29H29FN6
Molecular Weight480.59 g/mol
Exact Mass480.24
IUPAC Name4-N-[(2-cyclopentyl-9-methyl-1-methylidene-7,8-didehydro-6H-cyclohepta[c]pyridin-3-yl)methyl]-5-(3-fluorobenzenecarboximidoyl)pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1cccc(F)c1)c1c(N)ncnc1NCC1=CC2=CCC#CC(C)=C2C(=C)N1C1CCCC1
InChIInChI=1S/C29H29FN6/c1-18-8-3-4-9-20-15-24(36(19(2)25(18)20)23-12-5-6-13-23)16-33-29-26(28(32)34-17-35-29)27(31)21-10-7-11-22(30)14-21/h7,9-11,14-15,17,23,31H,2,4-6,12-13,16H2,1H3,(H3,32,33,34,35)/b31-27+
InChIKeyVJHBENJAZQUZPO-TVKQRKNISA-N
XLogP5.33
TPSA90.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-cyclopentyl-9-methyl-1-methylidene-7,8-didehydro-6H-cyclohepta[c]pyridin-3-yl)methyl]-5-(3-fluorobenzenecarboximidoyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(2-cyclopentyl-9-methyl-1-methylidene-7,8-didehydro-6H-cyclohepta[c]pyridin-3-yl)methyl]-5-(3-fluorobenzenecarboximidoyl)pyrimidine-4,6-diamine (CID 146419144) is 4-N-[(2-cyclopentyl-9-methyl-1-methylidene-7,8-didehydro-6H-cyclohepta[c]pyridin-3-yl)methyl]-5-(3-fluorobenzenecarboximidoyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(2-cyclopentyl-9-methyl-1-methylidene-7,8-didehydro-6H-cyclohepta[c]pyridin-3-yl)methyl]-5-(3-fluorobenzenecarboximidoyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(2-cyclopentyl-9-methyl-1-methylidene-7,8-didehydro-6H-cyclohepta[c]pyridin-3-yl)methyl]-5-(3-fluorobenzenecarboximidoyl)pyrimidine-4,6-diamine is [H]/N=C(\c1cccc(F)c1)c1c(N)ncnc1NCC1=CC2=CCC#CC(C)=C2C(=C)N1C1CCCC1.
What is the InChIKey of 4-N-[(2-cyclopentyl-9-methyl-1-methylidene-7,8-didehydro-6H-cyclohepta[c]pyridin-3-yl)methyl]-5-(3-fluorobenzenecarboximidoyl)pyrimidine-4,6-diamine?
The InChIKey is VJHBENJAZQUZPO-TVKQRKNISA-N. The full InChI is InChI=1S/C29H29FN6/c1-18-8-3-4-9-20-15-24(36(19(2)25(18)20)23-12-5-6-13-23)16-33-29-26(28(32)34-17-35-29)27(31)21-10-7-11-22(30)14-21/h7,9-11,14-15,17,23,31H,2,4-6,12-13,16H2,1H3,(H3,32,33,34,35)/b31-27+.
What are the key properties of 4-N-[(2-cyclopentyl-9-methyl-1-methylidene-7,8-didehydro-6H-cyclohepta[c]pyridin-3-yl)methyl]-5-(3-fluorobenzenecarboximidoyl)pyrimidine-4,6-diamine?
4-N-[(2-cyclopentyl-9-methyl-1-methylidene-7,8-didehydro-6H-cyclohepta[c]pyridin-3-yl)methyl]-5-(3-fluorobenzenecarboximidoyl)pyrimidine-4,6-diamine has a molecular weight of 480.59 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-cyclopentyl-9-methyl-1-methylidene-7,8-didehydro-6H-cyclohepta[c]pyridin-3-yl)methyl]-5-(3-fluorobenzenecarboximidoyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 146419144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).