N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide

C29H41N7O4S2 — CID 122432356

IUPACN-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCCCC5)CC4)c(C)sc23)cc1NS(C)(=O)=O
InChIInChI=1S/C29H41N7O4S2/c1-20-23(19-34-11-7-22(8-12-34)35-9-5-4-6-10-35)26-27(41-20)25(31-29(32-26)36-13-15-40-16-14-36)21-17-24(33-42(3,37)38)28(39-2)30-18-21/h17-18,22,33H,4-16,19H2,1-3H3
InChIKeyNCAWJQCFRJFEOK-UHFFFAOYSA-N
MW615.83 g/mol
LogP3.73
Rot. Bonds8

About N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide

N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 122432356) has the molecular formula C29H41N7O4S2 and a molecular weight of 615.83 g/mol. Its IUPAC name is N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
PubChem CID122432356
Molecular FormulaC29H41N7O4S2
Molecular Weight615.83 g/mol
Exact Mass615.27
IUPAC NameN-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCCCC5)CC4)c(C)sc23)cc1NS(C)(=O)=O
InChIInChI=1S/C29H41N7O4S2/c1-20-23(19-34-11-7-22(8-12-34)35-9-5-4-6-10-35)26-27(41-20)25(31-29(32-26)36-13-15-40-16-14-36)21-17-24(33-42(3,37)38)28(39-2)30-18-21/h17-18,22,33H,4-16,19H2,1-3H3
InChIKeyNCAWJQCFRJFEOK-UHFFFAOYSA-N
XLogP3.73
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.83
LogP ≤ 53.73
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-[6-methyl-2-morpholin-4-yl-7-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (CID 122432356) is N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCCCC5)CC4)c(C)sc23)cc1NS(C)(=O)=O.
What is the InChIKey of N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is NCAWJQCFRJFEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O4S2/c1-20-23(19-34-11-7-22(8-12-34)35-9-5-4-6-10-35)26-27(41-20)25(31-29(32-26)36-13-15-40-16-14-36)21-17-24(33-42(3,37)38)28(39-2)30-18-21/h17-18,22,33H,4-16,19H2,1-3H3.
What are the key properties of N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 615.83 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-piperidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122432356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).