N-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine

C23H29FN6 — CID 134712367

IUPACN-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine
SMILESFc1cnc(NC2C3CN4CCN(C3)CC2(c2ccccc2)C4)nc1N1CCCC1
InChIInChI=1S/C23H29FN6/c24-19-12-25-22(27-21(19)30-8-4-5-9-30)26-20-17-13-28-10-11-29(14-17)16-23(20,15-28)18-6-2-1-3-7-18/h1-3,6-7,12,17,20H,4-5,8-11,13-16H2,(H,25,26,27)
InChIKeyAWDZJRUCAZYTIP-UHFFFAOYSA-N
MW408.53 g/mol
LogP2.20
Rot. Bonds4

About N-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine

N-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine (PubChem CID 134712367) has the molecular formula C23H29FN6 and a molecular weight of 408.53 g/mol. Its IUPAC name is N-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine.

Molecular Properties

Compound NameN-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine
PubChem CID134712367
Molecular FormulaC23H29FN6
Molecular Weight408.53 g/mol
Exact Mass408.24
IUPAC NameN-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine
SMILESFc1cnc(NC2C3CN4CCN(C3)CC2(c2ccccc2)C4)nc1N1CCCC1
InChIInChI=1S/C23H29FN6/c24-19-12-25-22(27-21(19)30-8-4-5-9-30)26-20-17-13-28-10-11-29(14-17)16-23(20,15-28)18-6-2-1-3-7-18/h1-3,6-7,12,17,20H,4-5,8-11,13-16H2,(H,25,26,27)
InChIKeyAWDZJRUCAZYTIP-UHFFFAOYSA-N
XLogP2.20
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine?
The IUPAC name of N-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine (CID 134712367) is N-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine.
What is the SMILES notation for N-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine?
The canonical SMILES for N-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine is Fc1cnc(NC2C3CN4CCN(C3)CC2(c2ccccc2)C4)nc1N1CCCC1.
What is the InChIKey of N-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine?
The InChIKey is AWDZJRUCAZYTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6/c24-19-12-25-22(27-21(19)30-8-4-5-9-30)26-20-17-13-28-10-11-29(14-17)16-23(20,15-28)18-6-2-1-3-7-18/h1-3,6-7,12,17,20H,4-5,8-11,13-16H2,(H,25,26,27).
What are the key properties of N-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine?
N-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine has a molecular weight of 408.53 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine is sourced from PubChem (CID 134712367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).