1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C27H30N10O2S — CID 163232657

About 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 163232657) has the molecular formula C27H30N10O2S and a molecular weight of 558.67 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 163232657
• Molecular Formula: C27H30N10O2S
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.23
• IUPAC Name: 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](Nc2cc(CN3CCOCC3)cc(Nc3ncc(-c4nnn(-c5ccccc5)n4)s3)n2)C1
• InChI: InChI=1S/C27H30N10O2S/c1-2-25(38)36-9-8-20(18-36)29-23-14-19(17-35-10-12-39-13-11-35)15-24(30-23)31-27-28-16-22(40-27)26-32-34-37(33-26)21-6-4-3-5-7-21/h2-7,14-16,20H,1,8-13,17-18H2,(H2,28,29,30,31)/t20-/m0/s1
• InChIKey: KQPVQPXGSCUEFU-FQEVSTJZSA-N
• XLogP: 2.96
• TPSA: 126.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 163232657) is 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Nc2cc(CN3CCOCC3)cc(Nc3ncc(-c4nnn(-c5ccccc5)n4)s3)n2)C1.

What is the InChIKey of 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is KQPVQPXGSCUEFU-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H30N10O2S/c1-2-25(38)36-9-8-20(18-36)29-23-14-19(17-35-10-12-39-13-11-35)15-24(30-23)31-27-28-16-22(40-27)26-32-34-37(33-26)21-6-4-3-5-7-21/h2-7,14-16,20H,1,8-13,17-18H2,(H2,28,29,30,31)/t20-/m0/s1.

What are the key properties of 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 558.67 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163232657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).