1-(2,2-dimethylpropylsulfonyl)-N-[4-[6-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-4-enyl]piperidin-3-amine

C27H38N6O2S — CID 163559659

IUPAC1-(2,2-dimethylpropylsulfonyl)-N-[4-[6-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-4-enyl]piperidin-3-amine
SMILESC=C(CCCNC1CCCN(S(=O)(=O)CC(C)(C)C)C1)c1nc(C)ccc1-c1cnc2[nH]ccc2n1
InChIInChI=1S/C27H38N6O2S/c1-19(8-6-13-28-21-9-7-15-33(17-21)36(34,35)18-27(3,4)5)25-22(11-10-20(2)31-25)24-16-30-26-23(32-24)12-14-29-26/h10-12,14,16,21,28H,1,6-9,13,15,17-18H2,2-5H3,(H,29,30)
InChIKeyFQCXCKBGIRONDG-UHFFFAOYSA-N
MW510.71 g/mol
LogP4.55
Rot. Bonds9

About 1-(2,2-dimethylpropylsulfonyl)-N-[4-[6-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-4-enyl]piperidin-3-amine

1-(2,2-dimethylpropylsulfonyl)-N-[4-[6-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-4-enyl]piperidin-3-amine (PubChem CID 163559659) has the molecular formula C27H38N6O2S and a molecular weight of 510.71 g/mol. Its IUPAC name is 1-(2,2-dimethylpropylsulfonyl)-N-[4-[6-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-4-enyl]piperidin-3-amine.

Molecular Properties

Compound Name1-(2,2-dimethylpropylsulfonyl)-N-[4-[6-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-4-enyl]piperidin-3-amine
PubChem CID163559659
Molecular FormulaC27H38N6O2S
Molecular Weight510.71 g/mol
Exact Mass510.28
IUPAC Name1-(2,2-dimethylpropylsulfonyl)-N-[4-[6-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-4-enyl]piperidin-3-amine
SMILESC=C(CCCNC1CCCN(S(=O)(=O)CC(C)(C)C)C1)c1nc(C)ccc1-c1cnc2[nH]ccc2n1
InChIInChI=1S/C27H38N6O2S/c1-19(8-6-13-28-21-9-7-15-33(17-21)36(34,35)18-27(3,4)5)25-22(11-10-20(2)31-25)24-16-30-26-23(32-24)12-14-29-26/h10-12,14,16,21,28H,1,6-9,13,15,17-18H2,2-5H3,(H,29,30)
InChIKeyFQCXCKBGIRONDG-UHFFFAOYSA-N
XLogP4.55
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.71
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropylsulfonyl)-N-[4-[6-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-4-enyl]piperidin-3-amine?
The IUPAC name of 1-(2,2-dimethylpropylsulfonyl)-N-[4-[6-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-4-enyl]piperidin-3-amine (CID 163559659) is 1-(2,2-dimethylpropylsulfonyl)-N-[4-[6-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-4-enyl]piperidin-3-amine.
What is the SMILES notation for 1-(2,2-dimethylpropylsulfonyl)-N-[4-[6-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-4-enyl]piperidin-3-amine?
The canonical SMILES for 1-(2,2-dimethylpropylsulfonyl)-N-[4-[6-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-4-enyl]piperidin-3-amine is C=C(CCCNC1CCCN(S(=O)(=O)CC(C)(C)C)C1)c1nc(C)ccc1-c1cnc2[nH]ccc2n1.
What is the InChIKey of 1-(2,2-dimethylpropylsulfonyl)-N-[4-[6-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-4-enyl]piperidin-3-amine?
The InChIKey is FQCXCKBGIRONDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O2S/c1-19(8-6-13-28-21-9-7-15-33(17-21)36(34,35)18-27(3,4)5)25-22(11-10-20(2)31-25)24-16-30-26-23(32-24)12-14-29-26/h10-12,14,16,21,28H,1,6-9,13,15,17-18H2,2-5H3,(H,29,30).
What are the key properties of 1-(2,2-dimethylpropylsulfonyl)-N-[4-[6-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-4-enyl]piperidin-3-amine?
1-(2,2-dimethylpropylsulfonyl)-N-[4-[6-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-4-enyl]piperidin-3-amine has a molecular weight of 510.71 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropylsulfonyl)-N-[4-[6-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]pent-4-enyl]piperidin-3-amine is sourced from PubChem (CID 163559659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).