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

C29H41N7O4S2 — CID 122432341

IUPACN-[5-[7-[(4-tert-butylpiperazin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(C)(C)C)CC4)c(C)sc23)cc1NS(=O)(=O)C1CC1
InChIInChI=1S/C29H41N7O4S2/c1-19-22(18-34-8-10-36(11-9-34)29(2,3)4)25-26(41-19)24(31-28(32-25)35-12-14-40-15-13-35)20-16-23(27(39-5)30-17-20)33-42(37,38)21-6-7-21/h16-17,21,33H,6-15,18H2,1-5H3
InChIKeyBJADTJACDZBUAS-UHFFFAOYSA-N
MW615.83 g/mol
LogP3.73
Rot. Bonds8

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

N-[5-[7-[(4-tert-butylpiperazin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide (PubChem CID 122432341) has the molecular formula C29H41N7O4S2 and a molecular weight of 615.83 g/mol. Its IUPAC name is N-[5-[7-[(4-tert-butylpiperazin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[5-[7-[(4-tert-butylpiperazin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide
PubChem CID122432341
Molecular FormulaC29H41N7O4S2
Molecular Weight615.83 g/mol
Exact Mass615.27
IUPAC NameN-[5-[7-[(4-tert-butylpiperazin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(C)(C)C)CC4)c(C)sc23)cc1NS(=O)(=O)C1CC1
InChIInChI=1S/C29H41N7O4S2/c1-19-22(18-34-8-10-36(11-9-34)29(2,3)4)25-26(41-19)24(31-28(32-25)35-12-14-40-15-13-35)20-16-23(27(39-5)30-17-20)33-42(37,38)21-6-7-21/h16-17,21,33H,6-15,18H2,1-5H3
InChIKeyBJADTJACDZBUAS-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

Analyze N-[5-[7-[(4-tert-butylpiperazin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide 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
4-cyano-N-[2-methoxy-5-(4-pyridin-4-ylthieno[2,3-d]pyrimidin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 122178121
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
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-(4-methoxypiperidin-1-yl)thieno[2,3-d]pyrimidin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 162371676
2,4-difluoro-N-[2-methoxy-5-[7-[(3R)-3-methylmorpholin-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-3-pyridinyl]benzenesulfonamide
CID 162371681

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-[(4-tert-butylpiperazin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide?
The IUPAC name of N-[5-[7-[(4-tert-butylpiperazin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide (CID 122432341) is N-[5-[7-[(4-tert-butylpiperazin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[5-[7-[(4-tert-butylpiperazin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide?
The canonical SMILES for N-[5-[7-[(4-tert-butylpiperazin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(C)(C)C)CC4)c(C)sc23)cc1NS(=O)(=O)C1CC1.
What is the InChIKey of N-[5-[7-[(4-tert-butylpiperazin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide?
The InChIKey is BJADTJACDZBUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O4S2/c1-19-22(18-34-8-10-36(11-9-34)29(2,3)4)25-26(41-19)24(31-28(32-25)35-12-14-40-15-13-35)20-16-23(27(39-5)30-17-20)33-42(37,38)21-6-7-21/h16-17,21,33H,6-15,18H2,1-5H3.
What are the key properties of N-[5-[7-[(4-tert-butylpiperazin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide?
N-[5-[7-[(4-tert-butylpiperazin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide 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-[5-[7-[(4-tert-butylpiperazin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide is sourced from PubChem (CID 122432341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).