5-[6-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine

C24H27N9O3S2 — CID 25109569

IUPAC5-[6-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(c2ccc(-c3cc4nc(-c5cnc(N)nc5)nc(N5CCOCC5)c4s3)cn2)CC1
InChIInChI=1S/C24H27N9O3S2/c1-38(34,35)33-6-4-31(5-7-33)20-3-2-16(13-26-20)19-12-18-21(37-19)23(32-8-10-36-11-9-32)30-22(29-18)17-14-27-24(25)28-15-17/h2-3,12-15H,4-11H2,1H3,(H2,25,27,28)
InChIKeyOBVWSAYCDIHLMQ-UHFFFAOYSA-N
MW553.67 g/mol
LogP1.71
Rot. Bonds5

About 5-[6-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine

5-[6-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine (PubChem CID 25109569) has the molecular formula C24H27N9O3S2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 5-[6-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[6-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
PubChem CID25109569
Molecular FormulaC24H27N9O3S2
Molecular Weight553.67 g/mol
Exact Mass553.17
IUPAC Name5-[6-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(c2ccc(-c3cc4nc(-c5cnc(N)nc5)nc(N5CCOCC5)c4s3)cn2)CC1
InChIInChI=1S/C24H27N9O3S2/c1-38(34,35)33-6-4-31(5-7-33)20-3-2-16(13-26-20)19-12-18-21(37-19)23(32-8-10-36-11-9-32)30-22(29-18)17-14-27-24(25)28-15-17/h2-3,12-15H,4-11H2,1H3,(H2,25,27,28)
InChIKeyOBVWSAYCDIHLMQ-UHFFFAOYSA-N
XLogP1.71
TPSA143.56 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[6-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine (CID 25109569) is 5-[6-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[6-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[6-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine is CS(=O)(=O)N1CCN(c2ccc(-c3cc4nc(-c5cnc(N)nc5)nc(N5CCOCC5)c4s3)cn2)CC1.
What is the InChIKey of 5-[6-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine?
The InChIKey is OBVWSAYCDIHLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O3S2/c1-38(34,35)33-6-4-31(5-7-33)20-3-2-16(13-26-20)19-12-18-21(37-19)23(32-8-10-36-11-9-32)30-22(29-18)17-14-27-24(25)28-15-17/h2-3,12-15H,4-11H2,1H3,(H2,25,27,28).
What are the key properties of 5-[6-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine?
5-[6-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine has a molecular weight of 553.67 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 25109569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).