[4-[4-[(2S)-4-ethenylsulfonyl-2-methylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C31H41N7O4S2 — CID 164624557

IUPAC[4-[4-[(2S)-4-ethenylsulfonyl-2-methylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESC=CS(=O)(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3sc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cc23)[C@@H](C)C1
InChIInChI=1S/C31H41N7O4S2/c1-5-44(40,41)37-17-18-38(22(2)20-37)28-26-19-27(43-29(26)33-31(32-28)42-21-25-7-6-12-35(25)4)23-8-10-24(11-9-23)30(39)36-15-13-34(3)14-16-36/h5,8-11,19,22,25H,1,6-7,12-18,20-21H2,2-4H3/t22-,25+/m0/s1
InChIKeyKCDNVKZZJLBTCL-WIOPSUGQSA-N
MW639.85 g/mol
LogP3.20
Rot. Bonds8

About [4-[4-[(2S)-4-ethenylsulfonyl-2-methylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[4-[(2S)-4-ethenylsulfonyl-2-methylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 164624557) has the molecular formula C31H41N7O4S2 and a molecular weight of 639.85 g/mol. Its IUPAC name is [4-[4-[(2S)-4-ethenylsulfonyl-2-methylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-[(2S)-4-ethenylsulfonyl-2-methylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID164624557
Molecular FormulaC31H41N7O4S2
Molecular Weight639.85 g/mol
Exact Mass639.27
IUPAC Name[4-[4-[(2S)-4-ethenylsulfonyl-2-methylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESC=CS(=O)(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3sc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cc23)[C@@H](C)C1
InChIInChI=1S/C31H41N7O4S2/c1-5-44(40,41)37-17-18-38(22(2)20-37)28-26-19-27(43-29(26)33-31(32-28)42-21-25-7-6-12-35(25)4)23-8-10-24(11-9-23)30(39)36-15-13-34(3)14-16-36/h5,8-11,19,22,25H,1,6-7,12-18,20-21H2,2-4H3/t22-,25+/m0/s1
InChIKeyKCDNVKZZJLBTCL-WIOPSUGQSA-N
XLogP3.20
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.85
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2S)-4-ethenylsulfonyl-2-methylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[4-[(2S)-4-ethenylsulfonyl-2-methylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 164624557) is [4-[4-[(2S)-4-ethenylsulfonyl-2-methylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[4-[(2S)-4-ethenylsulfonyl-2-methylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[4-[(2S)-4-ethenylsulfonyl-2-methylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is C=CS(=O)(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3sc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cc23)[C@@H](C)C1.
What is the InChIKey of [4-[4-[(2S)-4-ethenylsulfonyl-2-methylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is KCDNVKZZJLBTCL-WIOPSUGQSA-N. The full InChI is InChI=1S/C31H41N7O4S2/c1-5-44(40,41)37-17-18-38(22(2)20-37)28-26-19-27(43-29(26)33-31(32-28)42-21-25-7-6-12-35(25)4)23-8-10-24(11-9-23)30(39)36-15-13-34(3)14-16-36/h5,8-11,19,22,25H,1,6-7,12-18,20-21H2,2-4H3/t22-,25+/m0/s1.
What are the key properties of [4-[4-[(2S)-4-ethenylsulfonyl-2-methylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[4-[(2S)-4-ethenylsulfonyl-2-methylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 639.85 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2S)-4-ethenylsulfonyl-2-methylpiperazin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 164624557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).