N-[2-methoxy-5-[7-[(4-methoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]cyclopropanesulfonamide

C27H36N6O5S2 — CID 122432313

IUPACN-[2-methoxy-5-[7-[(4-methoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]cyclopropanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(OC)CC4)c(C)sc23)cc1NS(=O)(=O)C1CC1
InChIInChI=1S/C27H36N6O5S2/c1-17-21(16-32-8-6-19(36-2)7-9-32)24-25(39-17)23(29-27(30-24)33-10-12-38-13-11-33)18-14-22(26(37-3)28-15-18)31-40(34,35)20-4-5-20/h14-15,19-20,31H,4-13,16H2,1-3H3
InChIKeyYLJTWPLMOPJDKW-UHFFFAOYSA-N
MW588.76 g/mol
LogP3.42
Rot. Bonds9

About N-[2-methoxy-5-[7-[(4-methoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]cyclopropanesulfonamide

N-[2-methoxy-5-[7-[(4-methoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]cyclopropanesulfonamide (PubChem CID 122432313) has the molecular formula C27H36N6O5S2 and a molecular weight of 588.76 g/mol. Its IUPAC name is N-[2-methoxy-5-[7-[(4-methoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[7-[(4-methoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]cyclopropanesulfonamide
PubChem CID122432313
Molecular FormulaC27H36N6O5S2
Molecular Weight588.76 g/mol
Exact Mass588.22
IUPAC NameN-[2-methoxy-5-[7-[(4-methoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]cyclopropanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(OC)CC4)c(C)sc23)cc1NS(=O)(=O)C1CC1
InChIInChI=1S/C27H36N6O5S2/c1-17-21(16-32-8-6-19(36-2)7-9-32)24-25(39-17)23(29-27(30-24)33-10-12-38-13-11-33)18-14-22(26(37-3)28-15-18)31-40(34,35)20-4-5-20/h14-15,19-20,31H,4-13,16H2,1-3H3
InChIKeyYLJTWPLMOPJDKW-UHFFFAOYSA-N
XLogP3.42
TPSA119.01 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.76
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[7-[(4-methoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]cyclopropanesulfonamide?
The IUPAC name of N-[2-methoxy-5-[7-[(4-methoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]cyclopropanesulfonamide (CID 122432313) is N-[2-methoxy-5-[7-[(4-methoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[2-methoxy-5-[7-[(4-methoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]cyclopropanesulfonamide?
The canonical SMILES for N-[2-methoxy-5-[7-[(4-methoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]cyclopropanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(OC)CC4)c(C)sc23)cc1NS(=O)(=O)C1CC1.
What is the InChIKey of N-[2-methoxy-5-[7-[(4-methoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]cyclopropanesulfonamide?
The InChIKey is YLJTWPLMOPJDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O5S2/c1-17-21(16-32-8-6-19(36-2)7-9-32)24-25(39-17)23(29-27(30-24)33-10-12-38-13-11-33)18-14-22(26(37-3)28-15-18)31-40(34,35)20-4-5-20/h14-15,19-20,31H,4-13,16H2,1-3H3.
What are the key properties of N-[2-methoxy-5-[7-[(4-methoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]cyclopropanesulfonamide?
N-[2-methoxy-5-[7-[(4-methoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]cyclopropanesulfonamide has a molecular weight of 588.76 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[7-[(4-methoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]cyclopropanesulfonamide is sourced from PubChem (CID 122432313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).