1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea

C25H30N8O2S — CID 155569598

IUPAC1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea
SMILESCNC(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C25H30N8O2S/c1-26-25(34)28-16-4-3-7-32(14-16)15-17-12-21-22(36-17)24(33-8-10-35-11-9-33)30-23(29-21)18-5-2-6-20-19(18)13-27-31-20/h2,5-6,12-13,16H,3-4,7-11,14-15H2,1H3,(H,27,31)(H2,26,28,34)
InChIKeyKHCDCDHOMHUDGY-UHFFFAOYSA-N
MW506.64 g/mol
LogP2.96
Rot. Bonds5

About 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea

1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea (PubChem CID 155569598) has the molecular formula C25H30N8O2S and a molecular weight of 506.64 g/mol. Its IUPAC name is 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea
PubChem CID155569598
Molecular FormulaC25H30N8O2S
Molecular Weight506.64 g/mol
Exact Mass506.22
IUPAC Name1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea
SMILESCNC(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C25H30N8O2S/c1-26-25(34)28-16-4-3-7-32(14-16)15-17-12-21-22(36-17)24(33-8-10-35-11-9-33)30-23(29-21)18-5-2-6-20-19(18)13-27-31-20/h2,5-6,12-13,16H,3-4,7-11,14-15H2,1H3,(H,27,31)(H2,26,28,34)
InChIKeyKHCDCDHOMHUDGY-UHFFFAOYSA-N
XLogP2.96
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea?
The IUPAC name of 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea (CID 155569598) is 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea.
What is the SMILES notation for 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea?
The canonical SMILES for 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea is CNC(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1.
What is the InChIKey of 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea?
The InChIKey is KHCDCDHOMHUDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2S/c1-26-25(34)28-16-4-3-7-32(14-16)15-17-12-21-22(36-17)24(33-8-10-35-11-9-33)30-23(29-21)18-5-2-6-20-19(18)13-27-31-20/h2,5-6,12-13,16H,3-4,7-11,14-15H2,1H3,(H,27,31)(H2,26,28,34).
What are the key properties of 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea?
1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea has a molecular weight of 506.64 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea is sourced from PubChem (CID 155569598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).