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

C28H37F2N7O4S2 — CID 122428071

IUPACN-[5-[7-[(3,3-difluoro-4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCCC5)C(F)(F)C4)c(C)sc23)cc1NS(C)(=O)=O
InChIInChI=1S/C28H37F2N7O4S2/c1-18-20(16-35-9-6-22(28(29,30)17-35)36-7-4-5-8-36)24-25(42-18)23(32-27(33-24)37-10-12-41-13-11-37)19-14-21(34-43(3,38)39)26(40-2)31-15-19/h14-15,22,34H,4-13,16-17H2,1-3H3
InChIKeyZVYOVMGZHIKMNC-UHFFFAOYSA-N
MW637.78 g/mol
LogP3.58
Rot. Bonds8

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

N-[5-[7-[(3,3-difluoro-4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 122428071) has the molecular formula C28H37F2N7O4S2 and a molecular weight of 637.78 g/mol. Its IUPAC name is N-[5-[7-[(3,3-difluoro-4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[7-[(3,3-difluoro-4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID122428071
Molecular FormulaC28H37F2N7O4S2
Molecular Weight637.78 g/mol
Exact Mass637.23
IUPAC NameN-[5-[7-[(3,3-difluoro-4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCCC5)C(F)(F)C4)c(C)sc23)cc1NS(C)(=O)=O
InChIInChI=1S/C28H37F2N7O4S2/c1-18-20(16-35-9-6-22(28(29,30)17-35)36-7-4-5-8-36)24-25(42-18)23(32-27(33-24)37-10-12-41-13-11-37)19-14-21(34-43(3,38)39)26(40-2)31-15-19/h14-15,22,34H,4-13,16-17H2,1-3H3
InChIKeyZVYOVMGZHIKMNC-UHFFFAOYSA-N
XLogP3.58
TPSA113.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

2,4-difluoro-N-[2-methoxy-5-(7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-pyridinyl]benzenesulfonamide
CID 162371678
N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]methanesulfonamide
CID 122178117
2,4-difluoro-N-[2-methoxy-5-(5-methyl-4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 122178118
N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)pyridin-3-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 122178119
2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 122178120
N-[5-(2-amino-4-methylthieno[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 141471200
N-[5-(2-amino-4-methylthieno[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 141471204
2,4-difluoro-N-[2-methoxy-5-[7-[(3S)-3-methylmorpholin-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide
CID 162371654
2,4-difluoro-N-[2-methoxy-5-[7-(4-methoxypiperidin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide
CID 162371656
2,4-difluoro-N-[2-methoxy-5-(7-pyrrolidin-1-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-pyridinyl]benzenesulfonamide
CID 162371662
N-[5-[7-(2,6-dimethylmorpholin-4-yl)-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 162371664
2,4-difluoro-N-[2-methoxy-5-(4-pyrrolidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 162371666

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-[(3,3-difluoro-4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[7-[(3,3-difluoro-4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 122428071) is N-[5-[7-[(3,3-difluoro-4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[7-[(3,3-difluoro-4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[7-[(3,3-difluoro-4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CCCC5)C(F)(F)C4)c(C)sc23)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[7-[(3,3-difluoro-4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is ZVYOVMGZHIKMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N7O4S2/c1-18-20(16-35-9-6-22(28(29,30)17-35)36-7-4-5-8-36)24-25(42-18)23(32-27(33-24)37-10-12-41-13-11-37)19-14-21(34-43(3,38)39)26(40-2)31-15-19/h14-15,22,34H,4-13,16-17H2,1-3H3.
What are the key properties of N-[5-[7-[(3,3-difluoro-4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
N-[5-[7-[(3,3-difluoro-4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 637.78 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-[(3,3-difluoro-4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122428071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).