N-[2-methoxy-5-[6-methyl-7-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide

C28H39N7O4S2 — CID 122428564

IUPACN-[2-methoxy-5-[6-methyl-7-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCC[C@H]5C)C4)c(C)sc23)cc1NS(C)(=O)=O
InChIInChI=1S/C28H39N7O4S2/c1-18-6-5-8-35(18)21-7-9-33(16-21)17-22-19(2)40-26-24(30-28(31-25(22)26)34-10-12-39-13-11-34)20-14-23(32-41(4,36)37)27(38-3)29-15-20/h14-15,18,21,32H,5-13,16-17H2,1-4H3/t18-,21?/m1/s1
InChIKeyCVXNHLASMUGDEI-ITUIMRKVSA-N
MW601.80 g/mol
LogP3.34
Rot. Bonds8

About N-[2-methoxy-5-[6-methyl-7-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide

N-[2-methoxy-5-[6-methyl-7-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 122428564) has the molecular formula C28H39N7O4S2 and a molecular weight of 601.80 g/mol. Its IUPAC name is N-[2-methoxy-5-[6-methyl-7-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[6-methyl-7-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
PubChem CID122428564
Molecular FormulaC28H39N7O4S2
Molecular Weight601.80 g/mol
Exact Mass601.25
IUPAC NameN-[2-methoxy-5-[6-methyl-7-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCC[C@H]5C)C4)c(C)sc23)cc1NS(C)(=O)=O
InChIInChI=1S/C28H39N7O4S2/c1-18-6-5-8-35(18)21-7-9-33(16-21)17-22-19(2)40-26-24(30-28(31-25(22)26)34-10-12-39-13-11-34)20-14-23(32-41(4,36)37)27(38-3)29-15-20/h14-15,18,21,32H,5-13,16-17H2,1-4H3/t18-,21?/m1/s1
InChIKeyCVXNHLASMUGDEI-ITUIMRKVSA-N
XLogP3.34
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.80
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[2-methoxy-5-[6-methyl-7-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[6-methyl-7-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[2-methoxy-5-[6-methyl-7-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (CID 122428564) is N-[2-methoxy-5-[6-methyl-7-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[2-methoxy-5-[6-methyl-7-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[2-methoxy-5-[6-methyl-7-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCC[C@H]5C)C4)c(C)sc23)cc1NS(C)(=O)=O.
What is the InChIKey of N-[2-methoxy-5-[6-methyl-7-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is CVXNHLASMUGDEI-ITUIMRKVSA-N. The full InChI is InChI=1S/C28H39N7O4S2/c1-18-6-5-8-35(18)21-7-9-33(16-21)17-22-19(2)40-26-24(30-28(31-25(22)26)34-10-12-39-13-11-34)20-14-23(32-41(4,36)37)27(38-3)29-15-20/h14-15,18,21,32H,5-13,16-17H2,1-4H3/t18-,21?/m1/s1.
What are the key properties of N-[2-methoxy-5-[6-methyl-7-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
N-[2-methoxy-5-[6-methyl-7-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 601.80 g/mol, XLogP of 3.34, 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-7-[[3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122428564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).