1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea

C30H34N8O4S2 — CID 46227608

IUPAC1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESCS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1
InChIInChI=1S/C30H34N8O4S2/c1-44(40,41)38-14-12-36(13-15-38)19-25-16-26-27(43-25)29(37-17-23-6-7-24(18-37)42-23)35-28(34-26)20-2-4-21(5-3-20)32-30(39)33-22-8-10-31-11-9-22/h2-5,8-11,16,23-24H,6-7,12-15,17-19H2,1H3,(H2,31,32,33,39)
InChIKeyHMFRTKWUEKZJKW-UHFFFAOYSA-N
MW634.79 g/mol
LogP3.84
Rot. Bonds7

About 1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea

1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (PubChem CID 46227608) has the molecular formula C30H34N8O4S2 and a molecular weight of 634.79 g/mol. Its IUPAC name is 1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
PubChem CID46227608
Molecular FormulaC30H34N8O4S2
Molecular Weight634.79 g/mol
Exact Mass634.21
IUPAC Name1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
SMILESCS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1
InChIInChI=1S/C30H34N8O4S2/c1-44(40,41)38-14-12-36(13-15-38)19-25-16-26-27(43-25)29(37-17-23-6-7-24(18-37)42-23)35-28(34-26)20-2-4-21(5-3-20)32-30(39)33-22-8-10-31-11-9-22/h2-5,8-11,16,23-24H,6-7,12-15,17-19H2,1H3,(H2,31,32,33,39)
InChIKeyHMFRTKWUEKZJKW-UHFFFAOYSA-N
XLogP3.84
TPSA132.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.79
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea (CID 46227608) is 1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1.
What is the InChIKey of 1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
The InChIKey is HMFRTKWUEKZJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O4S2/c1-44(40,41)38-14-12-36(13-15-38)19-25-16-26-27(43-25)29(37-17-23-6-7-24(18-37)42-23)35-28(34-26)20-2-4-21(5-3-20)32-30(39)33-22-8-10-31-11-9-22/h2-5,8-11,16,23-24H,6-7,12-15,17-19H2,1H3,(H2,31,32,33,39).
What are the key properties of 1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea?
1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea has a molecular weight of 634.79 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 46227608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).