1-cyclopropyl-3-[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]urea

C28H35N7O4S2 — CID 46227604

IUPAC1-cyclopropyl-3-[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]urea
SMILESCS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(NC(=O)NC5CC5)cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1
InChIInChI=1S/C28H35N7O4S2/c1-41(37,38)35-12-10-33(11-13-35)17-23-14-24-25(40-23)27(34-15-21-8-9-22(16-34)39-21)32-26(31-24)18-2-4-19(5-3-18)29-28(36)30-20-6-7-20/h2-5,14,20-22H,6-13,15-17H2,1H3,(H2,29,30,36)
InChIKeyNLNIZBXJXWGGBP-UHFFFAOYSA-N
MW597.77 g/mol
LogP3.09
Rot. Bonds7

About 1-cyclopropyl-3-[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]urea

1-cyclopropyl-3-[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]urea (PubChem CID 46227604) has the molecular formula C28H35N7O4S2 and a molecular weight of 597.77 g/mol. Its IUPAC name is 1-cyclopropyl-3-[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]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[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]urea
PubChem CID46227604
Molecular FormulaC28H35N7O4S2
Molecular Weight597.77 g/mol
Exact Mass597.22
IUPAC Name1-cyclopropyl-3-[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]urea
SMILESCS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(NC(=O)NC5CC5)cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1
InChIInChI=1S/C28H35N7O4S2/c1-41(37,38)35-12-10-33(11-13-35)17-23-14-24-25(40-23)27(34-15-21-8-9-22(16-34)39-21)32-26(31-24)18-2-4-19(5-3-18)29-28(36)30-20-6-7-20/h2-5,14,20-22H,6-13,15-17H2,1H3,(H2,29,30,36)
InChIKeyNLNIZBXJXWGGBP-UHFFFAOYSA-N
XLogP3.09
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.77
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[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]urea?
The IUPAC name of 1-cyclopropyl-3-[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]urea (CID 46227604) is 1-cyclopropyl-3-[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]urea.
What is the SMILES notation for 1-cyclopropyl-3-[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]urea?
The canonical SMILES for 1-cyclopropyl-3-[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]urea is CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(NC(=O)NC5CC5)cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1.
What is the InChIKey of 1-cyclopropyl-3-[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]urea?
The InChIKey is NLNIZBXJXWGGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O4S2/c1-41(37,38)35-12-10-33(11-13-35)17-23-14-24-25(40-23)27(34-15-21-8-9-22(16-34)39-21)32-26(31-24)18-2-4-19(5-3-18)29-28(36)30-20-6-7-20/h2-5,14,20-22H,6-13,15-17H2,1H3,(H2,29,30,36).
What are the key properties of 1-cyclopropyl-3-[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]urea?
1-cyclopropyl-3-[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]urea has a molecular weight of 597.77 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[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]urea is sourced from PubChem (CID 46227604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).