1-[(3S)-3-[[4-[(4-methylpiperazin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C24H30N8OS — CID 56942441

About 1-[(3S)-3-[[4-[(4-methylpiperazin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[[4-[(4-methylpiperazin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 56942441) has the molecular formula C24H30N8OS and a molecular weight of 478.63 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-[(4-methylpiperazin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[4-[(4-methylpiperazin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 56942441
• Molecular Formula: C24H30N8OS
• Molecular Weight: 478.63 g/mol
• Exact Mass: 478.23
• IUPAC Name: 1-[(3S)-3-[[4-[(4-methylpiperazin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](Nc2cc(CN3CCN(C)CC3)cc(Nc3nc4cccnc4s3)n2)C1
• InChI: InChI=1S/C24H30N8OS/c1-3-22(33)32-8-6-18(16-32)26-20-13-17(15-31-11-9-30(2)10-12-31)14-21(28-20)29-24-27-19-5-4-7-25-23(19)34-24/h3-5,7,13-14,18H,1,6,8-12,15-16H2,2H3,(H2,26,27,28,29)/t18-/m0/s1
• InChIKey: JLDLLIYAVNPEBJ-SFHVURJKSA-N
• XLogP: 2.78
• TPSA: 89.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.63
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[4-[(4-methylpiperazin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[[4-[(4-methylpiperazin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 56942441) is 1-[(3S)-3-[[4-[(4-methylpiperazin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[[4-[(4-methylpiperazin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[[4-[(4-methylpiperazin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Nc2cc(CN3CCN(C)CC3)cc(Nc3nc4cccnc4s3)n2)C1.

What is the InChIKey of 1-[(3S)-3-[[4-[(4-methylpiperazin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is JLDLLIYAVNPEBJ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30N8OS/c1-3-22(33)32-8-6-18(16-32)26-20-13-17(15-31-11-9-30(2)10-12-31)14-21(28-20)29-24-27-19-5-4-7-25-23(19)34-24/h3-5,7,13-14,18H,1,6,8-12,15-16H2,2H3,(H2,26,27,28,29)/t18-/m0/s1.

What are the key properties of 1-[(3S)-3-[[4-[(4-methylpiperazin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[[4-[(4-methylpiperazin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 478.63 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[4-[(4-methylpiperazin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 56942441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).