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

C28H39N7O4S2 — CID 122432506

IUPACN-[5-[7-[(4-tert-butylpiperazin-1-yl)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)csc23)cc1NS(=O)(=O)C1CC1
InChIInChI=1S/C28H39N7O4S2/c1-28(2,3)35-9-7-33(8-10-35)17-20-18-40-25-23(30-27(31-24(20)25)34-11-13-39-14-12-34)19-15-22(26(38-4)29-16-19)32-41(36,37)21-5-6-21/h15-16,18,21,32H,5-14,17H2,1-4H3
InChIKeySSUJSSFUNFJZKS-UHFFFAOYSA-N
MW601.80 g/mol
LogP3.42
Rot. Bonds8

About N-[5-[7-[(4-tert-butylpiperazin-1-yl)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]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide (PubChem CID 122432506) has the molecular formula C28H39N7O4S2 and a molecular weight of 601.80 g/mol. Its IUPAC name is N-[5-[7-[(4-tert-butylpiperazin-1-yl)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]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide
PubChem CID122432506
Molecular FormulaC28H39N7O4S2
Molecular Weight601.80 g/mol
Exact Mass601.25
IUPAC NameN-[5-[7-[(4-tert-butylpiperazin-1-yl)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)csc23)cc1NS(=O)(=O)C1CC1
InChIInChI=1S/C28H39N7O4S2/c1-28(2,3)35-9-7-33(8-10-35)17-20-18-40-25-23(30-27(31-24(20)25)34-11-13-39-14-12-34)19-15-22(26(38-4)29-16-19)32-41(36,37)21-5-6-21/h15-16,18,21,32H,5-14,17H2,1-4H3
InChIKeySSUJSSFUNFJZKS-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-[(4-tert-butylpiperazin-1-yl)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]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide (CID 122432506) is N-[5-[7-[(4-tert-butylpiperazin-1-yl)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]-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]-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)csc23)cc1NS(=O)(=O)C1CC1.
What is the InChIKey of N-[5-[7-[(4-tert-butylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide?
The InChIKey is SSUJSSFUNFJZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O4S2/c1-28(2,3)35-9-7-33(8-10-35)17-20-18-40-25-23(30-27(31-24(20)25)34-11-13-39-14-12-34)19-15-22(26(38-4)29-16-19)32-41(36,37)21-5-6-21/h15-16,18,21,32H,5-14,17H2,1-4H3.
What are the key properties of N-[5-[7-[(4-tert-butylpiperazin-1-yl)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]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide has a molecular weight of 601.80 g/mol, XLogP of 3.42, 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]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]cyclopropanesulfonamide is sourced from PubChem (CID 122432506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).