(2S)-2-[[6-[4-(hydroxymethyl)-2-methoxyphenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol

C22H21N3O3S — CID 78319174

IUPAC(2S)-2-[[6-[4-(hydroxymethyl)-2-methoxyphenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
SMILESCOc1cc(CO)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2s1
InChIInChI=1S/C22H21N3O3S/c1-28-19-9-14(11-26)7-8-16(19)20-10-17-21(23-13-24-22(17)29-20)25-18(12-27)15-5-3-2-4-6-15/h2-10,13,18,26-27H,11-12H2,1H3,(H,23,24,25)/t18-/m1/s1
InChIKeyAOAJEWWIMWVPQJ-GOSISDBHSA-N
MW407.50 g/mol
LogP4.00
Rot. Bonds7

About (2S)-2-[[6-[4-(hydroxymethyl)-2-methoxyphenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol

(2S)-2-[[6-[4-(hydroxymethyl)-2-methoxyphenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 78319174) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is (2S)-2-[[6-[4-(hydroxymethyl)-2-methoxyphenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[6-[4-(hydroxymethyl)-2-methoxyphenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
PubChem CID78319174
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name(2S)-2-[[6-[4-(hydroxymethyl)-2-methoxyphenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
SMILESCOc1cc(CO)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2s1
InChIInChI=1S/C22H21N3O3S/c1-28-19-9-14(11-26)7-8-16(19)20-10-17-21(23-13-24-22(17)29-20)25-18(12-27)15-5-3-2-4-6-15/h2-10,13,18,26-27H,11-12H2,1H3,(H,23,24,25)/t18-/m1/s1
InChIKeyAOAJEWWIMWVPQJ-GOSISDBHSA-N
XLogP4.00
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[4-(hydroxymethyl)-2-methoxyphenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[6-[4-(hydroxymethyl)-2-methoxyphenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (CID 78319174) is (2S)-2-[[6-[4-(hydroxymethyl)-2-methoxyphenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[6-[4-(hydroxymethyl)-2-methoxyphenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[6-[4-(hydroxymethyl)-2-methoxyphenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is COc1cc(CO)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2s1.
What is the InChIKey of (2S)-2-[[6-[4-(hydroxymethyl)-2-methoxyphenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The InChIKey is AOAJEWWIMWVPQJ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-28-19-9-14(11-26)7-8-16(19)20-10-17-21(23-13-24-22(17)29-20)25-18(12-27)15-5-3-2-4-6-15/h2-10,13,18,26-27H,11-12H2,1H3,(H,23,24,25)/t18-/m1/s1.
What are the key properties of (2S)-2-[[6-[4-(hydroxymethyl)-2-methoxyphenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
(2S)-2-[[6-[4-(hydroxymethyl)-2-methoxyphenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 407.50 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[4-(hydroxymethyl)-2-methoxyphenyl]thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 78319174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).