4-N-[3-(3-methylcyclopentyl)butan-2-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine

C22H29N5 — CID 154649504

IUPAC4-N-[3-(3-methylcyclopentyl)butan-2-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine
SMILESCC1CCC(C(C)C(C)Nc2cc(N)nc3cc(-c4ccn[nH]4)ccc23)C1
InChIInChI=1S/C22H29N5/c1-13-4-5-16(10-13)14(2)15(3)25-21-12-22(23)26-20-11-17(6-7-18(20)21)19-8-9-24-27-19/h6-9,11-16H,4-5,10H2,1-3H3,(H,24,27)(H3,23,25,26)
InChIKeyUMTIAJQCSQCSHG-UHFFFAOYSA-N
MW363.51 g/mol
LogP5.08
Rot. Bonds5

About 4-N-[3-(3-methylcyclopentyl)butan-2-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine

4-N-[3-(3-methylcyclopentyl)butan-2-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine (PubChem CID 154649504) has the molecular formula C22H29N5 and a molecular weight of 363.51 g/mol. Its IUPAC name is 4-N-[3-(3-methylcyclopentyl)butan-2-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(3-methylcyclopentyl)butan-2-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine
PubChem CID154649504
Molecular FormulaC22H29N5
Molecular Weight363.51 g/mol
Exact Mass363.24
IUPAC Name4-N-[3-(3-methylcyclopentyl)butan-2-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine
SMILESCC1CCC(C(C)C(C)Nc2cc(N)nc3cc(-c4ccn[nH]4)ccc23)C1
InChIInChI=1S/C22H29N5/c1-13-4-5-16(10-13)14(2)15(3)25-21-12-22(23)26-20-11-17(6-7-18(20)21)19-8-9-24-27-19/h6-9,11-16H,4-5,10H2,1-3H3,(H,24,27)(H3,23,25,26)
InChIKeyUMTIAJQCSQCSHG-UHFFFAOYSA-N
XLogP5.08
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(3-methylcyclopentyl)butan-2-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine?
The IUPAC name of 4-N-[3-(3-methylcyclopentyl)butan-2-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine (CID 154649504) is 4-N-[3-(3-methylcyclopentyl)butan-2-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine.
What is the SMILES notation for 4-N-[3-(3-methylcyclopentyl)butan-2-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine?
The canonical SMILES for 4-N-[3-(3-methylcyclopentyl)butan-2-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine is CC1CCC(C(C)C(C)Nc2cc(N)nc3cc(-c4ccn[nH]4)ccc23)C1.
What is the InChIKey of 4-N-[3-(3-methylcyclopentyl)butan-2-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine?
The InChIKey is UMTIAJQCSQCSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5/c1-13-4-5-16(10-13)14(2)15(3)25-21-12-22(23)26-20-11-17(6-7-18(20)21)19-8-9-24-27-19/h6-9,11-16H,4-5,10H2,1-3H3,(H,24,27)(H3,23,25,26).
What are the key properties of 4-N-[3-(3-methylcyclopentyl)butan-2-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine?
4-N-[3-(3-methylcyclopentyl)butan-2-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine has a molecular weight of 363.51 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(3-methylcyclopentyl)butan-2-yl]-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine is sourced from PubChem (CID 154649504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).