N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide

C28H40N8O4S2 — CID 122428062

IUPACN-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C5CCN(C)CC5)CC4)csc23)cc1NS(C)(=O)=O
InChIInChI=1S/C28H40N8O4S2/c1-33-6-4-22(5-7-33)35-10-8-34(9-11-35)18-21-19-41-26-24(30-28(31-25(21)26)36-12-14-40-15-13-36)20-16-23(32-42(3,37)38)27(39-2)29-17-20/h16-17,19,22,32H,4-15,18H2,1-3H3
InChIKeyHXQCOBYAMQEOTA-UHFFFAOYSA-N
MW616.81 g/mol
LogP2.18
Rot. Bonds8

About N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide

N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 122428062) has the molecular formula C28H40N8O4S2 and a molecular weight of 616.81 g/mol. Its IUPAC name is N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
PubChem CID122428062
Molecular FormulaC28H40N8O4S2
Molecular Weight616.81 g/mol
Exact Mass616.26
IUPAC NameN-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C5CCN(C)CC5)CC4)csc23)cc1NS(C)(=O)=O
InChIInChI=1S/C28H40N8O4S2/c1-33-6-4-22(5-7-33)35-10-8-34(9-11-35)18-21-19-41-26-24(30-28(31-25(21)26)36-12-14-40-15-13-36)20-16-23(32-42(3,37)38)27(39-2)29-17-20/h16-17,19,22,32H,4-15,18H2,1-3H3
InChIKeyHXQCOBYAMQEOTA-UHFFFAOYSA-N
XLogP2.18
TPSA116.26 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-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-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide (CID 122428062) is N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-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-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C5CCN(C)CC5)CC4)csc23)cc1NS(C)(=O)=O.
What is the InChIKey of N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is HXQCOBYAMQEOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O4S2/c1-33-6-4-22(5-7-33)35-10-8-34(9-11-35)18-21-19-41-26-24(30-28(31-25(21)26)36-12-14-40-15-13-36)20-16-23(32-42(3,37)38)27(39-2)29-17-20/h16-17,19,22,32H,4-15,18H2,1-3H3.
What are the key properties of N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide?
N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 616.81 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 122428062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).