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

C30H34N8O2S — CID 46227605

IUPAC1-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea
SMILESCN1CCN(Cc2cc3nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1
InChIInChI=1S/C30H34N8O2S/c1-36-11-13-37(14-12-36)19-25-15-26-27(41-25)29(38-17-23-8-9-24(18-38)40-23)35-28(34-26)20-4-6-21(7-5-20)32-30(39)33-22-3-2-10-31-16-22/h2-7,10,15-16,23-24H,8-9,11-14,17-19H2,1H3,(H2,32,33,39)
InChIKeyIHBUIHVFHMETRB-UHFFFAOYSA-N
MW570.72 g/mol
LogP4.51
Rot. Bonds6

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

1-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea (PubChem CID 46227605) has the molecular formula C30H34N8O2S and a molecular weight of 570.72 g/mol. Its IUPAC name is 1-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea
PubChem CID46227605
Molecular FormulaC30H34N8O2S
Molecular Weight570.72 g/mol
Exact Mass570.25
IUPAC Name1-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea
SMILESCN1CCN(Cc2cc3nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1
InChIInChI=1S/C30H34N8O2S/c1-36-11-13-37(14-12-36)19-25-15-26-27(41-25)29(38-17-23-8-9-24(18-38)40-23)35-28(34-26)20-4-6-21(7-5-20)32-30(39)33-22-3-2-10-31-16-22/h2-7,10,15-16,23-24H,8-9,11-14,17-19H2,1H3,(H2,32,33,39)
InChIKeyIHBUIHVFHMETRB-UHFFFAOYSA-N
XLogP4.51
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.72
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea (CID 46227605) is 1-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea is CN1CCN(Cc2cc3nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1.
What is the InChIKey of 1-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea?
The InChIKey is IHBUIHVFHMETRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O2S/c1-36-11-13-37(14-12-36)19-25-15-26-27(41-25)29(38-17-23-8-9-24(18-38)40-23)35-28(34-26)20-4-6-21(7-5-20)32-30(39)33-22-3-2-10-31-16-22/h2-7,10,15-16,23-24H,8-9,11-14,17-19H2,1H3,(H2,32,33,39).
What are the key properties of 1-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea?
1-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea has a molecular weight of 570.72 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 46227605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).