N-[[1-[4-[[5-(2-hydroxyethoxy)-3-pyridinyl]methoxy]-5-[3-(oxan-2-yloxy)quinolin-6-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropyl]methyl]formamide

C39H48N6O7Si — CID 174052223

IUPACN-[[1-[4-[[5-(2-hydroxyethoxy)-3-pyridinyl]methoxy]-5-[3-(oxan-2-yloxy)quinolin-6-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropyl]methyl]formamide
SMILESC[Si](C)(C)CCOCn1cc(-c2ccc3ncc(OC4CCCCO4)cc3c2)c2c(OCc3cncc(OCCO)c3)nc(C3(CNC=O)CC3)nc21
InChIInChI=1S/C39H48N6O7Si/c1-53(2,3)15-14-48-26-45-22-32(28-7-8-33-29(17-28)18-31(21-42-33)52-34-6-4-5-12-50-34)35-36(45)43-38(39(9-10-39)24-41-25-47)44-37(35)51-23-27-16-30(20-40-19-27)49-13-11-46/h7-8,16-22,25,34,46H,4-6,9-15,23-24,26H2,1-3H3,(H,41,47)
InChIKeyOXXGYYDFPSPMIW-UHFFFAOYSA-N
MW740.93 g/mol
LogP5.99
Rot. Bonds18

About N-[[1-[4-[[5-(2-hydroxyethoxy)-3-pyridinyl]methoxy]-5-[3-(oxan-2-yloxy)quinolin-6-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropyl]methyl]formamide

N-[[1-[4-[[5-(2-hydroxyethoxy)-3-pyridinyl]methoxy]-5-[3-(oxan-2-yloxy)quinolin-6-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropyl]methyl]formamide (PubChem CID 174052223) has the molecular formula C39H48N6O7Si and a molecular weight of 740.93 g/mol. Its IUPAC name is N-[[1-[4-[[5-(2-hydroxyethoxy)-3-pyridinyl]methoxy]-5-[3-(oxan-2-yloxy)quinolin-6-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropyl]methyl]formamide.

Molecular Properties

Compound NameN-[[1-[4-[[5-(2-hydroxyethoxy)-3-pyridinyl]methoxy]-5-[3-(oxan-2-yloxy)quinolin-6-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropyl]methyl]formamide
PubChem CID174052223
Molecular FormulaC39H48N6O7Si
Molecular Weight740.93 g/mol
Exact Mass740.34
IUPAC NameN-[[1-[4-[[5-(2-hydroxyethoxy)-3-pyridinyl]methoxy]-5-[3-(oxan-2-yloxy)quinolin-6-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropyl]methyl]formamide
SMILESC[Si](C)(C)CCOCn1cc(-c2ccc3ncc(OC4CCCCO4)cc3c2)c2c(OCc3cncc(OCCO)c3)nc(C3(CNC=O)CC3)nc21
InChIInChI=1S/C39H48N6O7Si/c1-53(2,3)15-14-48-26-45-22-32(28-7-8-33-29(17-28)18-31(21-42-33)52-34-6-4-5-12-50-34)35-36(45)43-38(39(9-10-39)24-41-25-47)44-37(35)51-23-27-16-30(20-40-19-27)49-13-11-46/h7-8,16-22,25,34,46H,4-6,9-15,23-24,26H2,1-3H3,(H,41,47)
InChIKeyOXXGYYDFPSPMIW-UHFFFAOYSA-N
XLogP5.99
TPSA151.97 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.93
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[[5-(2-hydroxyethoxy)-3-pyridinyl]methoxy]-5-[3-(oxan-2-yloxy)quinolin-6-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropyl]methyl]formamide?
The IUPAC name of N-[[1-[4-[[5-(2-hydroxyethoxy)-3-pyridinyl]methoxy]-5-[3-(oxan-2-yloxy)quinolin-6-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropyl]methyl]formamide (CID 174052223) is N-[[1-[4-[[5-(2-hydroxyethoxy)-3-pyridinyl]methoxy]-5-[3-(oxan-2-yloxy)quinolin-6-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropyl]methyl]formamide.
What is the SMILES notation for N-[[1-[4-[[5-(2-hydroxyethoxy)-3-pyridinyl]methoxy]-5-[3-(oxan-2-yloxy)quinolin-6-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropyl]methyl]formamide?
The canonical SMILES for N-[[1-[4-[[5-(2-hydroxyethoxy)-3-pyridinyl]methoxy]-5-[3-(oxan-2-yloxy)quinolin-6-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropyl]methyl]formamide is C[Si](C)(C)CCOCn1cc(-c2ccc3ncc(OC4CCCCO4)cc3c2)c2c(OCc3cncc(OCCO)c3)nc(C3(CNC=O)CC3)nc21.
What is the InChIKey of N-[[1-[4-[[5-(2-hydroxyethoxy)-3-pyridinyl]methoxy]-5-[3-(oxan-2-yloxy)quinolin-6-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropyl]methyl]formamide?
The InChIKey is OXXGYYDFPSPMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O7Si/c1-53(2,3)15-14-48-26-45-22-32(28-7-8-33-29(17-28)18-31(21-42-33)52-34-6-4-5-12-50-34)35-36(45)43-38(39(9-10-39)24-41-25-47)44-37(35)51-23-27-16-30(20-40-19-27)49-13-11-46/h7-8,16-22,25,34,46H,4-6,9-15,23-24,26H2,1-3H3,(H,41,47).
What are the key properties of N-[[1-[4-[[5-(2-hydroxyethoxy)-3-pyridinyl]methoxy]-5-[3-(oxan-2-yloxy)quinolin-6-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropyl]methyl]formamide?
N-[[1-[4-[[5-(2-hydroxyethoxy)-3-pyridinyl]methoxy]-5-[3-(oxan-2-yloxy)quinolin-6-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropyl]methyl]formamide has a molecular weight of 740.93 g/mol, XLogP of 5.99, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-[[5-(2-hydroxyethoxy)-3-pyridinyl]methoxy]-5-[3-(oxan-2-yloxy)quinolin-6-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropyl]methyl]formamide is sourced from PubChem (CID 174052223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).