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

C26H31N7O2S — CID 155514764

IUPAC1-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea
SMILESCNC(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C26H31N7O2S/c1-27-26(34)29-17-4-3-9-32(15-17)16-18-14-22-23(36-18)25(33-10-12-35-13-11-33)31-24(30-22)20-5-2-6-21-19(20)7-8-28-21/h2,5-8,14,17,28H,3-4,9-13,15-16H2,1H3,(H2,27,29,34)
InChIKeyFPNJPZMGGOFERG-UHFFFAOYSA-N
MW505.65 g/mol
LogP3.57
Rot. Bonds5

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

1-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea (PubChem CID 155514764) has the molecular formula C26H31N7O2S and a molecular weight of 505.65 g/mol. Its IUPAC name is 1-[1-[[2-(1H-indol-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-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea
PubChem CID155514764
Molecular FormulaC26H31N7O2S
Molecular Weight505.65 g/mol
Exact Mass505.23
IUPAC Name1-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea
SMILESCNC(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C26H31N7O2S/c1-27-26(34)29-17-4-3-9-32(15-17)16-18-14-22-23(36-18)25(33-10-12-35-13-11-33)31-24(30-22)20-5-2-6-21-19(20)7-8-28-21/h2,5-8,14,17,28H,3-4,9-13,15-16H2,1H3,(H2,27,29,34)
InChIKeyFPNJPZMGGOFERG-UHFFFAOYSA-N
XLogP3.57
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.65
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-(1H-indol-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-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea (CID 155514764) is 1-[1-[[2-(1H-indol-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-indol-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-indol-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]ccc45)nc(N4CCOCC4)c3s2)C1.
What is the InChIKey of 1-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea?
The InChIKey is FPNJPZMGGOFERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2S/c1-27-26(34)29-17-4-3-9-32(15-17)16-18-14-22-23(36-18)25(33-10-12-35-13-11-33)31-24(30-22)20-5-2-6-21-19(20)7-8-28-21/h2,5-8,14,17,28H,3-4,9-13,15-16H2,1H3,(H2,27,29,34).
What are the key properties of 1-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea?
1-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea has a molecular weight of 505.65 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]-3-methylurea is sourced from PubChem (CID 155514764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).