1,1-difluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]prop-2-ene-1-sulfonamide

C29H38F2N6O5S2 — CID 135295467

IUPAC1,1-difluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]prop-2-ene-1-sulfonamide
SMILESC=CC(F)(F)S(=O)(=O)Nc1cc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)c(C)sc23)cnc1OC
InChIInChI=1S/C29H38F2N6O5S2/c1-6-29(30,31)44(39,40)35-22-15-19(16-32-26(22)41-5)23-25-24(34-27(33-23)37-11-13-42-14-12-37)21(18(2)43-25)17-36-9-7-20(8-10-36)28(3,4)38/h6,15-16,20,35,38H,1,7-14,17H2,2-5H3
InChIKeyBAHKCLCPVLWHTJ-UHFFFAOYSA-N
MW652.79 g/mol
LogP4.41
Rot. Bonds10

About 1,1-difluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]prop-2-ene-1-sulfonamide

1,1-difluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]prop-2-ene-1-sulfonamide (PubChem CID 135295467) has the molecular formula C29H38F2N6O5S2 and a molecular weight of 652.79 g/mol. Its IUPAC name is 1,1-difluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]prop-2-ene-1-sulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]prop-2-ene-1-sulfonamide
PubChem CID135295467
Molecular FormulaC29H38F2N6O5S2
Molecular Weight652.79 g/mol
Exact Mass652.23
IUPAC Name1,1-difluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]prop-2-ene-1-sulfonamide
SMILESC=CC(F)(F)S(=O)(=O)Nc1cc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)c(C)sc23)cnc1OC
InChIInChI=1S/C29H38F2N6O5S2/c1-6-29(30,31)44(39,40)35-22-15-19(16-32-26(22)41-5)23-25-24(34-27(33-23)37-11-13-42-14-12-37)21(18(2)43-25)17-36-9-7-20(8-10-36)28(3,4)38/h6,15-16,20,35,38H,1,7-14,17H2,2-5H3
InChIKeyBAHKCLCPVLWHTJ-UHFFFAOYSA-N
XLogP4.41
TPSA130.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.79
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]prop-2-ene-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]prop-2-ene-1-sulfonamide?
The IUPAC name of 1,1-difluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]prop-2-ene-1-sulfonamide (CID 135295467) is 1,1-difluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]prop-2-ene-1-sulfonamide.
What is the SMILES notation for 1,1-difluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]prop-2-ene-1-sulfonamide?
The canonical SMILES for 1,1-difluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]prop-2-ene-1-sulfonamide is C=CC(F)(F)S(=O)(=O)Nc1cc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)c(C)sc23)cnc1OC.
What is the InChIKey of 1,1-difluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]prop-2-ene-1-sulfonamide?
The InChIKey is BAHKCLCPVLWHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N6O5S2/c1-6-29(30,31)44(39,40)35-22-15-19(16-32-26(22)41-5)23-25-24(34-27(33-23)37-11-13-42-14-12-37)21(18(2)43-25)17-36-9-7-20(8-10-36)28(3,4)38/h6,15-16,20,35,38H,1,7-14,17H2,2-5H3.
What are the key properties of 1,1-difluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]prop-2-ene-1-sulfonamide?
1,1-difluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]prop-2-ene-1-sulfonamide has a molecular weight of 652.79 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-[5-[7-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]prop-2-ene-1-sulfonamide is sourced from PubChem (CID 135295467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).