4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine

C28H38N6O4S2 — CID 158238959

IUPAC4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine
SMILESCCN1CCN(Cc2c(C)sc3c(-c4cnc(OC)c(CS(=O)(=O)C5CC5)c4)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C28H38N6O4S2/c1-4-32-7-9-33(10-8-32)17-23-19(2)39-26-24(30-28(31-25(23)26)34-11-13-38-14-12-34)20-15-21(27(37-3)29-16-20)18-40(35,36)22-5-6-22/h15-16,22H,4-14,17-18H2,1-3H3
InChIKeyYDMRAWKKLLKEQI-UHFFFAOYSA-N
MW586.78 g/mol
LogP3.12
Rot. Bonds9

About 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine

4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine (PubChem CID 158238959) has the molecular formula C28H38N6O4S2 and a molecular weight of 586.78 g/mol. Its IUPAC name is 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine
PubChem CID158238959
Molecular FormulaC28H38N6O4S2
Molecular Weight586.78 g/mol
Exact Mass586.24
IUPAC Name4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine
SMILESCCN1CCN(Cc2c(C)sc3c(-c4cnc(OC)c(CS(=O)(=O)C5CC5)c4)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C28H38N6O4S2/c1-4-32-7-9-33(10-8-32)17-23-19(2)39-26-24(30-28(31-25(23)26)34-11-13-38-14-12-34)20-15-21(27(37-3)29-16-20)18-40(35,36)22-5-6-22/h15-16,22H,4-14,17-18H2,1-3H3
InChIKeyYDMRAWKKLLKEQI-UHFFFAOYSA-N
XLogP3.12
TPSA100.99 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.78
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine with MolForge

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Related Compounds

4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine
CID 158238958
4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-methoxypiperidin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine;1-ethyl-4-methoxypiperidin-1-ium;methoxycyclohexane
CID 159280714
4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-(piperidin-1-ylmethyl)thieno[3,2-d]pyrimidine
CID 158058814
4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-[(4-propan-2-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidine
CID 158058816
2-[1-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol
CID 159931229
N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
CID 122428072
N-[2-methoxy-5-[6-methyl-2-morpholin-4-yl-7-[(4-propan-2-yloxypiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]-3-pyridinyl]methanesulfonamide
CID 122428076
N-[5-[7-[[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 122427967
N-[5-[7-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 122428436
N-[5-[7-[(4-ethoxypiperidin-1-yl)methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfinamide
CID 144812342
N-[5-[7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 122432392
N-[5-[7-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 122428074

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine (CID 158238959) is 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine is CCN1CCN(Cc2c(C)sc3c(-c4cnc(OC)c(CS(=O)(=O)C5CC5)c4)nc(N4CCOCC4)nc23)CC1.
What is the InChIKey of 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine?
The InChIKey is YDMRAWKKLLKEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O4S2/c1-4-32-7-9-33(10-8-32)17-23-19(2)39-26-24(30-28(31-25(23)26)34-11-13-38-14-12-34)20-15-21(27(37-3)29-16-20)18-40(35,36)22-5-6-22/h15-16,22H,4-14,17-18H2,1-3H3.
What are the key properties of 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine?
4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine has a molecular weight of 586.78 g/mol, XLogP of 3.12, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-7-[(4-ethylpiperazin-1-yl)methyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 158238959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).