N-(2-fluoroethyl)-7-[2-[3-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-amine

C25H28FN5O — CID 170081026

IUPACN-(2-fluoroethyl)-7-[2-[3-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-amine
SMILESCOc1ncnc2c1ccn2C1CCC(CCc2ccc3ccc(NCCF)nc3c2)C1
InChIInChI=1S/C25H28FN5O/c1-32-25-21-10-13-31(24(21)28-16-29-25)20-8-5-17(14-20)2-3-18-4-6-19-7-9-23(27-12-11-26)30-22(19)15-18/h4,6-7,9-10,13,15-17,20H,2-3,5,8,11-12,14H2,1H3,(H,27,30)
InChIKeyNMKNYJZPUWQNGI-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.34
Rot. Bonds8

About N-(2-fluoroethyl)-7-[2-[3-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-amine

N-(2-fluoroethyl)-7-[2-[3-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-amine (PubChem CID 170081026) has the molecular formula C25H28FN5O and a molecular weight of 433.53 g/mol. Its IUPAC name is N-(2-fluoroethyl)-7-[2-[3-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-amine.

Molecular Properties

Compound NameN-(2-fluoroethyl)-7-[2-[3-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-amine
PubChem CID170081026
Molecular FormulaC25H28FN5O
Molecular Weight433.53 g/mol
Exact Mass433.23
IUPAC NameN-(2-fluoroethyl)-7-[2-[3-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-amine
SMILESCOc1ncnc2c1ccn2C1CCC(CCc2ccc3ccc(NCCF)nc3c2)C1
InChIInChI=1S/C25H28FN5O/c1-32-25-21-10-13-31(24(21)28-16-29-25)20-8-5-17(14-20)2-3-18-4-6-19-7-9-23(27-12-11-26)30-22(19)15-18/h4,6-7,9-10,13,15-17,20H,2-3,5,8,11-12,14H2,1H3,(H,27,30)
InChIKeyNMKNYJZPUWQNGI-UHFFFAOYSA-N
XLogP5.34
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-7-[2-[3-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-amine?
The IUPAC name of N-(2-fluoroethyl)-7-[2-[3-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-amine (CID 170081026) is N-(2-fluoroethyl)-7-[2-[3-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-amine.
What is the SMILES notation for N-(2-fluoroethyl)-7-[2-[3-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-amine?
The canonical SMILES for N-(2-fluoroethyl)-7-[2-[3-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-amine is COc1ncnc2c1ccn2C1CCC(CCc2ccc3ccc(NCCF)nc3c2)C1.
What is the InChIKey of N-(2-fluoroethyl)-7-[2-[3-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-amine?
The InChIKey is NMKNYJZPUWQNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O/c1-32-25-21-10-13-31(24(21)28-16-29-25)20-8-5-17(14-20)2-3-18-4-6-19-7-9-23(27-12-11-26)30-22(19)15-18/h4,6-7,9-10,13,15-17,20H,2-3,5,8,11-12,14H2,1H3,(H,27,30).
What are the key properties of N-(2-fluoroethyl)-7-[2-[3-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-amine?
N-(2-fluoroethyl)-7-[2-[3-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-amine has a molecular weight of 433.53 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-7-[2-[3-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-amine is sourced from PubChem (CID 170081026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).