[(2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol

C33H39N9O4S — CID 142498120

IUPAC[(2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4sc(CN5CCN(c6ccccn6)CC5)cc34)c2)cc(OC)c1OC
InChIInChI=1S/C33H39N9O4S/c1-44-26-15-23(16-27(45-2)30(26)46-3)41-19-28(35-21-41)36-31-25-17-24(18-39-11-13-40(14-12-39)29-8-4-5-9-34-29)47-32(25)38-33(37-31)42-10-6-7-22(42)20-43/h4-5,8-9,15-17,19,21-22,43H,6-7,10-14,18,20H2,1-3H3,(H,36,37,38)/t22-/m0/s1
InChIKeyILMYGRXMMHNSGN-QFIPXVFZSA-N
MW657.80 g/mol
LogP4.32
Rot. Bonds11

About [(2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498120) has the molecular formula C33H39N9O4S and a molecular weight of 657.80 g/mol. Its IUPAC name is [(2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID142498120
Molecular FormulaC33H39N9O4S
Molecular Weight657.80 g/mol
Exact Mass657.28
IUPAC Name[(2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4sc(CN5CCN(c6ccccn6)CC5)cc34)c2)cc(OC)c1OC
InChIInChI=1S/C33H39N9O4S/c1-44-26-15-23(16-27(45-2)30(26)46-3)41-19-28(35-21-41)36-31-25-17-24(18-39-11-13-40(14-12-39)29-8-4-5-9-34-29)47-32(25)38-33(37-31)42-10-6-7-22(42)20-43/h4-5,8-9,15-17,19,21-22,43H,6-7,10-14,18,20H2,1-3H3,(H,36,37,38)/t22-/m0/s1
InChIKeyILMYGRXMMHNSGN-QFIPXVFZSA-N
XLogP4.32
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.80
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze [(2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (CID 142498120) is [(2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4sc(CN5CCN(c6ccccn6)CC5)cc34)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is ILMYGRXMMHNSGN-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H39N9O4S/c1-44-26-15-23(16-27(45-2)30(26)46-3)41-19-28(35-21-41)36-31-25-17-24(18-39-11-13-40(14-12-39)29-8-4-5-9-34-29)47-32(25)38-33(37-31)42-10-6-7-22(42)20-43/h4-5,8-9,15-17,19,21-22,43H,6-7,10-14,18,20H2,1-3H3,(H,36,37,38)/t22-/m0/s1.
What are the key properties of [(2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 657.80 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).