(3S,4R)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

C22H32FN5 — CID 72929546

IUPAC(3S,4R)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
SMILESCCC[C@@H]1CN(C2CCN(c3ncc4ccc(F)cc4n3)CC2)C[C@H]1N(C)C
InChIInChI=1S/C22H32FN5/c1-4-5-17-14-28(15-21(17)26(2)3)19-8-10-27(11-9-19)22-24-13-16-6-7-18(23)12-20(16)25-22/h6-7,12-13,17,19,21H,4-5,8-11,14-15H2,1-3H3/t17-,21-/m1/s1
InChIKeyPRTDERZIEMPCNY-DYESRHJHSA-N
MW385.53 g/mol
LogP3.40
Rot. Bonds5

About (3S,4R)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

(3S,4R)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-N,N-dimethyl-4-propylpyrrolidin-3-amine (PubChem CID 72929546) has the molecular formula C22H32FN5 and a molecular weight of 385.53 g/mol. Its IUPAC name is (3S,4R)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-N,N-dimethyl-4-propylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
PubChem CID72929546
Molecular FormulaC22H32FN5
Molecular Weight385.53 g/mol
Exact Mass385.26
IUPAC Name(3S,4R)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
SMILESCCC[C@@H]1CN(C2CCN(c3ncc4ccc(F)cc4n3)CC2)C[C@H]1N(C)C
InChIInChI=1S/C22H32FN5/c1-4-5-17-14-28(15-21(17)26(2)3)19-8-10-27(11-9-19)22-24-13-16-6-7-18(23)12-20(16)25-22/h6-7,12-13,17,19,21H,4-5,8-11,14-15H2,1-3H3/t17-,21-/m1/s1
InChIKeyPRTDERZIEMPCNY-DYESRHJHSA-N
XLogP3.40
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-N,N-dimethyl-4-propylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-N,N-dimethyl-4-propylpyrrolidin-3-amine (CID 72929546) is (3S,4R)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-N,N-dimethyl-4-propylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-N,N-dimethyl-4-propylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-N,N-dimethyl-4-propylpyrrolidin-3-amine is CCC[C@@H]1CN(C2CCN(c3ncc4ccc(F)cc4n3)CC2)C[C@H]1N(C)C.
What is the InChIKey of (3S,4R)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-N,N-dimethyl-4-propylpyrrolidin-3-amine?
The InChIKey is PRTDERZIEMPCNY-DYESRHJHSA-N. The full InChI is InChI=1S/C22H32FN5/c1-4-5-17-14-28(15-21(17)26(2)3)19-8-10-27(11-9-19)22-24-13-16-6-7-18(23)12-20(16)25-22/h6-7,12-13,17,19,21H,4-5,8-11,14-15H2,1-3H3/t17-,21-/m1/s1.
What are the key properties of (3S,4R)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-N,N-dimethyl-4-propylpyrrolidin-3-amine?
(3S,4R)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-N,N-dimethyl-4-propylpyrrolidin-3-amine has a molecular weight of 385.53 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-N,N-dimethyl-4-propylpyrrolidin-3-amine is sourced from PubChem (CID 72929546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).