N-[1-[5-chloro-8-[(3S)-3-fluoropyrrolidin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine

C20H19ClFN7 — CID 53250855

IUPACN-[1-[5-chloro-8-[(3S)-3-fluoropyrrolidin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CC[C@H](F)C1
InChIInChI=1S/C20H19ClFN7/c1-11(28-20-17-19(25-9-24-17)26-10-27-20)14-7-15(21)13-3-2-5-23-16(13)18(14)29-6-4-12(22)8-29/h2-3,5,7,9-12H,4,6,8H2,1H3,(H2,24,25,26,27,28)/t11?,12-/m0/s1
InChIKeyZOPQQVDZVAVRAO-KIYNQFGBSA-N
MW411.87 g/mol
LogP4.28
Rot. Bonds4

About N-[1-[5-chloro-8-[(3S)-3-fluoropyrrolidin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine

N-[1-[5-chloro-8-[(3S)-3-fluoropyrrolidin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine (PubChem CID 53250855) has the molecular formula C20H19ClFN7 and a molecular weight of 411.87 g/mol. Its IUPAC name is N-[1-[5-chloro-8-[(3S)-3-fluoropyrrolidin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[5-chloro-8-[(3S)-3-fluoropyrrolidin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine
PubChem CID53250855
Molecular FormulaC20H19ClFN7
Molecular Weight411.87 g/mol
Exact Mass411.14
IUPAC NameN-[1-[5-chloro-8-[(3S)-3-fluoropyrrolidin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CC[C@H](F)C1
InChIInChI=1S/C20H19ClFN7/c1-11(28-20-17-19(25-9-24-17)26-10-27-20)14-7-15(21)13-3-2-5-23-16(13)18(14)29-6-4-12(22)8-29/h2-3,5,7,9-12H,4,6,8H2,1H3,(H2,24,25,26,27,28)/t11?,12-/m0/s1
InChIKeyZOPQQVDZVAVRAO-KIYNQFGBSA-N
XLogP4.28
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-8-[(3S)-3-fluoropyrrolidin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[5-chloro-8-[(3S)-3-fluoropyrrolidin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine (CID 53250855) is N-[1-[5-chloro-8-[(3S)-3-fluoropyrrolidin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[5-chloro-8-[(3S)-3-fluoropyrrolidin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[5-chloro-8-[(3S)-3-fluoropyrrolidin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine is CC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2cccnc2c1N1CC[C@H](F)C1.
What is the InChIKey of N-[1-[5-chloro-8-[(3S)-3-fluoropyrrolidin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine?
The InChIKey is ZOPQQVDZVAVRAO-KIYNQFGBSA-N. The full InChI is InChI=1S/C20H19ClFN7/c1-11(28-20-17-19(25-9-24-17)26-10-27-20)14-7-15(21)13-3-2-5-23-16(13)18(14)29-6-4-12(22)8-29/h2-3,5,7,9-12H,4,6,8H2,1H3,(H2,24,25,26,27,28)/t11?,12-/m0/s1.
What are the key properties of N-[1-[5-chloro-8-[(3S)-3-fluoropyrrolidin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine?
N-[1-[5-chloro-8-[(3S)-3-fluoropyrrolidin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine has a molecular weight of 411.87 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-chloro-8-[(3S)-3-fluoropyrrolidin-1-yl]quinolin-7-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 53250855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).