N-[1-(pyrimidin-4-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine

C18H19N5 — CID 58024880

IUPACN-[1-(pyrimidin-4-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
SMILESc1cc(NC2CCN(Cc3ccncn3)C2)c2ccncc2c1
InChIInChI=1S/C18H19N5/c1-2-14-10-19-8-5-17(14)18(3-1)22-16-6-9-23(12-16)11-15-4-7-20-13-21-15/h1-5,7-8,10,13,16,22H,6,9,11-12H2
InChIKeySMXQMGWCJASRHJ-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.71
Rot. Bonds4

About N-[1-(pyrimidin-4-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine

N-[1-(pyrimidin-4-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine (PubChem CID 58024880) has the molecular formula C18H19N5 and a molecular weight of 305.38 g/mol. Its IUPAC name is N-[1-(pyrimidin-4-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine.

Molecular Properties

Compound NameN-[1-(pyrimidin-4-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
PubChem CID58024880
Molecular FormulaC18H19N5
Molecular Weight305.38 g/mol
Exact Mass305.16
IUPAC NameN-[1-(pyrimidin-4-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
SMILESc1cc(NC2CCN(Cc3ccncn3)C2)c2ccncc2c1
InChIInChI=1S/C18H19N5/c1-2-14-10-19-8-5-17(14)18(3-1)22-16-6-9-23(12-16)11-15-4-7-20-13-21-15/h1-5,7-8,10,13,16,22H,6,9,11-12H2
InChIKeySMXQMGWCJASRHJ-UHFFFAOYSA-N
XLogP2.71
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(pyrazin-2-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 58024836
N-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 11722582
3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenol
CID 44598899
N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 10245294
N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 58024867
N-[1-(3-methylbutyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 71425512
N-[1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 57479975
N-[(3R)-1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 59799777
N-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine
CID 21098440
1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one
CID 59159098
N-[1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 58024864
N-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide
CID 58022467

Frequently Asked Questions

What is the IUPAC name of N-[1-(pyrimidin-4-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine?
The IUPAC name of N-[1-(pyrimidin-4-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine (CID 58024880) is N-[1-(pyrimidin-4-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine.
What is the SMILES notation for N-[1-(pyrimidin-4-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine?
The canonical SMILES for N-[1-(pyrimidin-4-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine is c1cc(NC2CCN(Cc3ccncn3)C2)c2ccncc2c1.
What is the InChIKey of N-[1-(pyrimidin-4-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine?
The InChIKey is SMXQMGWCJASRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5/c1-2-14-10-19-8-5-17(14)18(3-1)22-16-6-9-23(12-16)11-15-4-7-20-13-21-15/h1-5,7-8,10,13,16,22H,6,9,11-12H2.
What are the key properties of N-[1-(pyrimidin-4-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine?
N-[1-(pyrimidin-4-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine has a molecular weight of 305.38 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(pyrimidin-4-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine is sourced from PubChem (CID 58024880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).