4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide

C31H29N9O4S2 — CID 171731049

IUPAC4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide
SMILES[C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc3c2ccn3COC2=C(C(=O)Nc3ccccn3)N(C)S(=O)(=O)c3sccc32)cn1
InChIInChI=1S/C31H29N9O4S2/c1-32-16-24(20-7-3-4-8-20)40-17-21(15-36-40)26-22-10-13-39(29(22)35-18-34-26)19-44-28-23-11-14-45-31(23)46(42,43)38(2)27(28)30(41)37-25-9-5-6-12-33-25/h5-6,9-15,17-18,20,24H,3-4,7-8,16,19H2,2H3,(H,33,37,41)/t24-/m1/s1
InChIKeyUXTTXDCTXWFDIZ-XMMPIXPASA-N
MW655.77 g/mol
LogP5.02
Rot. Bonds9

About 4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide

4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide (PubChem CID 171731049) has the molecular formula C31H29N9O4S2 and a molecular weight of 655.77 g/mol. Its IUPAC name is 4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide.

Molecular Properties

Compound Name4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide
PubChem CID171731049
Molecular FormulaC31H29N9O4S2
Molecular Weight655.77 g/mol
Exact Mass655.18
IUPAC Name4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide
SMILES[C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc3c2ccn3COC2=C(C(=O)Nc3ccccn3)N(C)S(=O)(=O)c3sccc32)cn1
InChIInChI=1S/C31H29N9O4S2/c1-32-16-24(20-7-3-4-8-20)40-17-21(15-36-40)26-22-10-13-39(29(22)35-18-34-26)19-44-28-23-11-14-45-31(23)46(42,43)38(2)27(28)30(41)37-25-9-5-6-12-33-25/h5-6,9-15,17-18,20,24H,3-4,7-8,16,19H2,2H3,(H,33,37,41)/t24-/m1/s1
InChIKeyUXTTXDCTXWFDIZ-XMMPIXPASA-N
XLogP5.02
TPSA141.49 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.77
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide?
The IUPAC name of 4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide (CID 171731049) is 4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide.
What is the SMILES notation for 4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide?
The canonical SMILES for 4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide is [C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc3c2ccn3COC2=C(C(=O)Nc3ccccn3)N(C)S(=O)(=O)c3sccc32)cn1.
What is the InChIKey of 4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide?
The InChIKey is UXTTXDCTXWFDIZ-XMMPIXPASA-N. The full InChI is InChI=1S/C31H29N9O4S2/c1-32-16-24(20-7-3-4-8-20)40-17-21(15-36-40)26-22-10-13-39(29(22)35-18-34-26)19-44-28-23-11-14-45-31(23)46(42,43)38(2)27(28)30(41)37-25-9-5-6-12-33-25/h5-6,9-15,17-18,20,24H,3-4,7-8,16,19H2,2H3,(H,33,37,41)/t24-/m1/s1.
What are the key properties of 4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide?
4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide has a molecular weight of 655.77 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide is sourced from PubChem (CID 171731049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).