(2S)-2-[[6-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol

C27H34N6O2 — CID 162666226

IUPAC(2S)-2-[[6-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
SMILESCOc1cc(CN(C)CCN(C)C)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
InChIInChI=1S/C27H34N6O2/c1-32(2)12-13-33(3)16-19-10-11-21(25(14-19)35-4)23-15-22-26(30-23)28-18-29-27(22)31-24(17-34)20-8-6-5-7-9-20/h5-11,14-15,18,24,34H,12-13,16-17H2,1-4H3,(H2,28,29,30,31)/t24-/m1/s1
InChIKeyHQPVBMYTCAHJPA-XMMPIXPASA-N
MW474.61 g/mol
LogP3.77
Rot. Bonds11

About (2S)-2-[[6-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol

(2S)-2-[[6-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 162666226) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is (2S)-2-[[6-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[6-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
PubChem CID162666226
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name(2S)-2-[[6-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
SMILESCOc1cc(CN(C)CCN(C)C)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
InChIInChI=1S/C27H34N6O2/c1-32(2)12-13-33(3)16-19-10-11-21(25(14-19)35-4)23-15-22-26(30-23)28-18-29-27(22)31-24(17-34)20-8-6-5-7-9-20/h5-11,14-15,18,24,34H,12-13,16-17H2,1-4H3,(H2,28,29,30,31)/t24-/m1/s1
InChIKeyHQPVBMYTCAHJPA-XMMPIXPASA-N
XLogP3.77
TPSA89.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.77
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-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[6-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (CID 162666226) is (2S)-2-[[6-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[6-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[6-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is COc1cc(CN(C)CCN(C)C)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1.
What is the InChIKey of (2S)-2-[[6-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The InChIKey is HQPVBMYTCAHJPA-XMMPIXPASA-N. The full InChI is InChI=1S/C27H34N6O2/c1-32(2)12-13-33(3)16-19-10-11-21(25(14-19)35-4)23-15-22-26(30-23)28-18-29-27(22)31-24(17-34)20-8-6-5-7-9-20/h5-11,14-15,18,24,34H,12-13,16-17H2,1-4H3,(H2,28,29,30,31)/t24-/m1/s1.
What are the key properties of (2S)-2-[[6-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
(2S)-2-[[6-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 474.61 g/mol, XLogP of 3.77, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 162666226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).