ethyl 2-[4-[[[2-[2-[6-(methylamino)-3-pyridinyl]morpholin-4-yl]thieno[3,2-d]pyrimidine-6-carbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate

C30H35N9O4S — CID 67451659

IUPACethyl 2-[4-[[[2-[2-[6-(methylamino)-3-pyridinyl]morpholin-4-yl]thieno[3,2-d]pyrimidine-6-carbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(CNC(=O)c3cc4nc(N5CCOC(c6ccc(NC)nc6)C5)ncc4s3)CC2)nc1
InChIInChI=1S/C30H35N9O4S/c1-3-42-28(41)21-15-34-29(35-16-21)38-8-6-19(7-9-38)13-33-27(40)24-12-22-25(44-24)17-36-30(37-22)39-10-11-43-23(18-39)20-4-5-26(31-2)32-14-20/h4-5,12,14-17,19,23H,3,6-11,13,18H2,1-2H3,(H,31,32)(H,33,40)
InChIKeyPOKVQFGMTQHHAI-UHFFFAOYSA-N
MW617.74 g/mol
LogP3.32
Rot. Bonds9

About ethyl 2-[4-[[[2-[2-[6-(methylamino)-3-pyridinyl]morpholin-4-yl]thieno[3,2-d]pyrimidine-6-carbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate

ethyl 2-[4-[[[2-[2-[6-(methylamino)-3-pyridinyl]morpholin-4-yl]thieno[3,2-d]pyrimidine-6-carbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate (PubChem CID 67451659) has the molecular formula C30H35N9O4S and a molecular weight of 617.74 g/mol. Its IUPAC name is ethyl 2-[4-[[[2-[2-[6-(methylamino)-3-pyridinyl]morpholin-4-yl]thieno[3,2-d]pyrimidine-6-carbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[[[2-[2-[6-(methylamino)-3-pyridinyl]morpholin-4-yl]thieno[3,2-d]pyrimidine-6-carbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
PubChem CID67451659
Molecular FormulaC30H35N9O4S
Molecular Weight617.74 g/mol
Exact Mass617.25
IUPAC Nameethyl 2-[4-[[[2-[2-[6-(methylamino)-3-pyridinyl]morpholin-4-yl]thieno[3,2-d]pyrimidine-6-carbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCC(CNC(=O)c3cc4nc(N5CCOC(c6ccc(NC)nc6)C5)ncc4s3)CC2)nc1
InChIInChI=1S/C30H35N9O4S/c1-3-42-28(41)21-15-34-29(35-16-21)38-8-6-19(7-9-38)13-33-27(40)24-12-22-25(44-24)17-36-30(37-22)39-10-11-43-23(18-39)20-4-5-26(31-2)32-14-20/h4-5,12,14-17,19,23H,3,6-11,13,18H2,1-2H3,(H,31,32)(H,33,40)
InChIKeyPOKVQFGMTQHHAI-UHFFFAOYSA-N
XLogP3.32
TPSA147.59 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.74
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze ethyl 2-[4-[[[2-[2-[6-(methylamino)-3-pyridinyl]morpholin-4-yl]thieno[3,2-d]pyrimidine-6-carbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[2-[2-[6-(methylamino)-3-pyridinyl]morpholin-4-yl]thieno[3,2-d]pyrimidine-6-carbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-[[[2-[2-[6-(methylamino)-3-pyridinyl]morpholin-4-yl]thieno[3,2-d]pyrimidine-6-carbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate (CID 67451659) is ethyl 2-[4-[[[2-[2-[6-(methylamino)-3-pyridinyl]morpholin-4-yl]thieno[3,2-d]pyrimidine-6-carbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[[[2-[2-[6-(methylamino)-3-pyridinyl]morpholin-4-yl]thieno[3,2-d]pyrimidine-6-carbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[[[2-[2-[6-(methylamino)-3-pyridinyl]morpholin-4-yl]thieno[3,2-d]pyrimidine-6-carbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCC(CNC(=O)c3cc4nc(N5CCOC(c6ccc(NC)nc6)C5)ncc4s3)CC2)nc1.
What is the InChIKey of ethyl 2-[4-[[[2-[2-[6-(methylamino)-3-pyridinyl]morpholin-4-yl]thieno[3,2-d]pyrimidine-6-carbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is POKVQFGMTQHHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O4S/c1-3-42-28(41)21-15-34-29(35-16-21)38-8-6-19(7-9-38)13-33-27(40)24-12-22-25(44-24)17-36-30(37-22)39-10-11-43-23(18-39)20-4-5-26(31-2)32-14-20/h4-5,12,14-17,19,23H,3,6-11,13,18H2,1-2H3,(H,31,32)(H,33,40).
What are the key properties of ethyl 2-[4-[[[2-[2-[6-(methylamino)-3-pyridinyl]morpholin-4-yl]thieno[3,2-d]pyrimidine-6-carbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate?
ethyl 2-[4-[[[2-[2-[6-(methylamino)-3-pyridinyl]morpholin-4-yl]thieno[3,2-d]pyrimidine-6-carbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 617.74 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[2-[2-[6-(methylamino)-3-pyridinyl]morpholin-4-yl]thieno[3,2-d]pyrimidine-6-carbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 67451659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).