4-[1-[6-cyclopropyl-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-propan-2-ylpiperidin-4-yl]butan-1-amine

C24H33Cl2N5S — CID 139309527

IUPAC4-[1-[6-cyclopropyl-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-propan-2-ylpiperidin-4-yl]butan-1-amine
SMILESCC(C)C1(CCCCN)CCN(c2cnc(Sc3ccnc(Cl)c3Cl)c(C3CC3)n2)CC1
InChIInChI=1S/C24H33Cl2N5S/c1-16(2)24(8-3-4-11-27)9-13-31(14-10-24)19-15-29-23(21(30-19)17-5-6-17)32-18-7-12-28-22(26)20(18)25/h7,12,15-17H,3-6,8-11,13-14,27H2,1-2H3
InChIKeyOGBMPJKEJGLNHJ-UHFFFAOYSA-N
MW494.54 g/mol
LogP6.58
Rot. Bonds9

About 4-[1-[6-cyclopropyl-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-propan-2-ylpiperidin-4-yl]butan-1-amine

4-[1-[6-cyclopropyl-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-propan-2-ylpiperidin-4-yl]butan-1-amine (PubChem CID 139309527) has the molecular formula C24H33Cl2N5S and a molecular weight of 494.54 g/mol. Its IUPAC name is 4-[1-[6-cyclopropyl-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-propan-2-ylpiperidin-4-yl]butan-1-amine.

Molecular Properties

Compound Name4-[1-[6-cyclopropyl-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-propan-2-ylpiperidin-4-yl]butan-1-amine
PubChem CID139309527
Molecular FormulaC24H33Cl2N5S
Molecular Weight494.54 g/mol
Exact Mass493.18
IUPAC Name4-[1-[6-cyclopropyl-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-propan-2-ylpiperidin-4-yl]butan-1-amine
SMILESCC(C)C1(CCCCN)CCN(c2cnc(Sc3ccnc(Cl)c3Cl)c(C3CC3)n2)CC1
InChIInChI=1S/C24H33Cl2N5S/c1-16(2)24(8-3-4-11-27)9-13-31(14-10-24)19-15-29-23(21(30-19)17-5-6-17)32-18-7-12-28-22(26)20(18)25/h7,12,15-17H,3-6,8-11,13-14,27H2,1-2H3
InChIKeyOGBMPJKEJGLNHJ-UHFFFAOYSA-N
XLogP6.58
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-cyclopropyl-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-propan-2-ylpiperidin-4-yl]butan-1-amine?
The IUPAC name of 4-[1-[6-cyclopropyl-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-propan-2-ylpiperidin-4-yl]butan-1-amine (CID 139309527) is 4-[1-[6-cyclopropyl-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-propan-2-ylpiperidin-4-yl]butan-1-amine.
What is the SMILES notation for 4-[1-[6-cyclopropyl-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-propan-2-ylpiperidin-4-yl]butan-1-amine?
The canonical SMILES for 4-[1-[6-cyclopropyl-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-propan-2-ylpiperidin-4-yl]butan-1-amine is CC(C)C1(CCCCN)CCN(c2cnc(Sc3ccnc(Cl)c3Cl)c(C3CC3)n2)CC1.
What is the InChIKey of 4-[1-[6-cyclopropyl-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-propan-2-ylpiperidin-4-yl]butan-1-amine?
The InChIKey is OGBMPJKEJGLNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33Cl2N5S/c1-16(2)24(8-3-4-11-27)9-13-31(14-10-24)19-15-29-23(21(30-19)17-5-6-17)32-18-7-12-28-22(26)20(18)25/h7,12,15-17H,3-6,8-11,13-14,27H2,1-2H3.
What are the key properties of 4-[1-[6-cyclopropyl-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-propan-2-ylpiperidin-4-yl]butan-1-amine?
4-[1-[6-cyclopropyl-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-propan-2-ylpiperidin-4-yl]butan-1-amine has a molecular weight of 494.54 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-cyclopropyl-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-propan-2-ylpiperidin-4-yl]butan-1-amine is sourced from PubChem (CID 139309527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).