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

C25H30N6O — CID 162649655

IUPAC(2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
SMILESCN(C)CCNCc1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1
InChIInChI=1S/C25H30N6O/c1-31(2)13-12-26-15-18-8-10-20(11-9-18)22-14-21-24(29-22)27-17-28-25(21)30-23(16-32)19-6-4-3-5-7-19/h3-11,14,17,23,26,32H,12-13,15-16H2,1-2H3,(H2,27,28,29,30)/t23-/m1/s1
InChIKeyXQCMCFSURPMSTA-HSZRJFAPSA-N
MW430.56 g/mol
LogP3.42
Rot. Bonds10

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

(2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 162649655) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
PubChem CID162649655
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name(2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
SMILESCN(C)CCNCc1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1
InChIInChI=1S/C25H30N6O/c1-31(2)13-12-26-15-18-8-10-20(11-9-18)22-14-21-24(29-22)27-17-28-25(21)30-23(16-32)19-6-4-3-5-7-19/h3-11,14,17,23,26,32H,12-13,15-16H2,1-2H3,(H2,27,28,29,30)/t23-/m1/s1
InChIKeyXQCMCFSURPMSTA-HSZRJFAPSA-N
XLogP3.42
TPSA89.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (CID 162649655) is (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is CN(C)CCNCc1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1.
What is the InChIKey of (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The InChIKey is XQCMCFSURPMSTA-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H30N6O/c1-31(2)13-12-26-15-18-8-10-20(11-9-18)22-14-21-24(29-22)27-17-28-25(21)30-23(16-32)19-6-4-3-5-7-19/h3-11,14,17,23,26,32H,12-13,15-16H2,1-2H3,(H2,27,28,29,30)/t23-/m1/s1.
What are the key properties of (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
(2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 430.56 g/mol, XLogP of 3.42, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 162649655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).