4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine

C21H28N8O3S2 — CID 71811577

IUPAC4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILESCc1nc(N)ncc1-c1nc(N2CCOCC2)nc2c(CN3CCN(S(C)(=O)=O)CC3)csc12
InChIInChI=1S/C21H28N8O3S2/c1-14-16(11-23-20(22)24-14)18-19-17(25-21(26-18)28-7-9-32-10-8-28)15(13-33-19)12-27-3-5-29(6-4-27)34(2,30)31/h11,13H,3-10,12H2,1-2H3,(H2,22,23,24)
InChIKeyFJECYRWICXOEIP-UHFFFAOYSA-N
MW504.64 g/mol
LogP0.95
Rot. Bonds5

About 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine

4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 71811577) has the molecular formula C21H28N8O3S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine
PubChem CID71811577
Molecular FormulaC21H28N8O3S2
Molecular Weight504.64 g/mol
Exact Mass504.17
IUPAC Name4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine
SMILESCc1nc(N)ncc1-c1nc(N2CCOCC2)nc2c(CN3CCN(S(C)(=O)=O)CC3)csc12
InChIInChI=1S/C21H28N8O3S2/c1-14-16(11-23-20(22)24-14)18-19-17(25-21(26-18)28-7-9-32-10-8-28)15(13-33-19)12-27-3-5-29(6-4-27)34(2,30)31/h11,13H,3-10,12H2,1-2H3,(H2,22,23,24)
InChIKeyFJECYRWICXOEIP-UHFFFAOYSA-N
XLogP0.95
TPSA130.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 71811577) is 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine is Cc1nc(N)ncc1-c1nc(N2CCOCC2)nc2c(CN3CCN(S(C)(=O)=O)CC3)csc12.
What is the InChIKey of 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine?
The InChIKey is FJECYRWICXOEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O3S2/c1-14-16(11-23-20(22)24-14)18-19-17(25-21(26-18)28-7-9-32-10-8-28)15(13-33-19)12-27-3-5-29(6-4-27)34(2,30)31/h11,13H,3-10,12H2,1-2H3,(H2,22,23,24).
What are the key properties of 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine?
4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 504.64 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 71811577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).