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

C24H29N7OS — CID 56942439

About 1-[(3S)-3-[[4-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 56942439) has the molecular formula C24H29N7OS and a molecular weight of 463.61 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 56942439
• Molecular Formula: C24H29N7OS
• Molecular Weight: 463.61 g/mol
• Exact Mass: 463.22
• IUPAC Name: 1-[(3S)-3-[[4-(piperidin-1-ylmethyl)-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(CN3CCCCC3)cc(Nc3nc4cccnc4s3)n2)C1
• InChI: InChI=1S/C24H29N7OS/c1-2-22(32)31-12-8-18(16-31)26-20-13-17(15-30-10-4-3-5-11-30)14-21(28-20)29-24-27-19-7-6-9-25-23(19)33-24/h2,6-7,9,13-14,18H,1,3-5,8,10-12,15-16H2,(H2,26,27,28,29)/t18-/m0/s1
• InChIKey: OFXYIECDJYOGTF-SFHVURJKSA-N
• XLogP: 4.01
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.61
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 56942439) is 1-[(3S)-3-[[4-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-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(CN3CCCCC3)cc(Nc3nc4cccnc4s3)n2)C1.

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

The InChIKey is OFXYIECDJYOGTF-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29N7OS/c1-2-22(32)31-12-8-18(16-31)26-20-13-17(15-30-10-4-3-5-11-30)14-21(28-20)29-24-27-19-7-6-9-25-23(19)33-24/h2,6-7,9,13-14,18H,1,3-5,8,10-12,15-16H2,(H2,26,27,28,29)/t18-/m0/s1.

What are the key properties of 1-[(3S)-3-[[4-(piperidin-1-ylmethyl)-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-(piperidin-1-ylmethyl)-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 463.61 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[4-(piperidin-1-ylmethyl)-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 56942439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).