3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide

C29H33F2N7O3 — CID 58057903

IUPAC3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCC(C)Oc1cnc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)N(C)CCO)cc5F)ncnc43)CC2)nc1
InChIInChI=1S/C29H33F2N7O3/c1-18(2)41-22-14-32-29(33-15-22)37-8-6-21(7-9-37)38-16-24(31)26-25(34-17-35-27(26)38)13-19-4-5-20(12-23(19)30)28(40)36(3)10-11-39/h4-5,12,14-18,21,39H,6-11,13H2,1-3H3
InChIKeyASBUGNFRKLNPGW-UHFFFAOYSA-N
MW565.63 g/mol
LogP3.78
Rot. Bonds9

About 3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide

3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide (PubChem CID 58057903) has the molecular formula C29H33F2N7O3 and a molecular weight of 565.63 g/mol. Its IUPAC name is 3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
PubChem CID58057903
Molecular FormulaC29H33F2N7O3
Molecular Weight565.63 g/mol
Exact Mass565.26
IUPAC Name3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCC(C)Oc1cnc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)N(C)CCO)cc5F)ncnc43)CC2)nc1
InChIInChI=1S/C29H33F2N7O3/c1-18(2)41-22-14-32-29(33-15-22)37-8-6-21(7-9-37)38-16-24(31)26-25(34-17-35-27(26)38)13-19-4-5-20(12-23(19)30)28(40)36(3)10-11-39/h4-5,12,14-18,21,39H,6-11,13H2,1-3H3
InChIKeyASBUGNFRKLNPGW-UHFFFAOYSA-N
XLogP3.78
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
The IUPAC name of 3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide (CID 58057903) is 3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide.
What is the SMILES notation for 3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
The canonical SMILES for 3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide is CC(C)Oc1cnc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)N(C)CCO)cc5F)ncnc43)CC2)nc1.
What is the InChIKey of 3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
The InChIKey is ASBUGNFRKLNPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O3/c1-18(2)41-22-14-32-29(33-15-22)37-8-6-21(7-9-37)38-16-24(31)26-25(34-17-35-27(26)38)13-19-4-5-20(12-23(19)30)28(40)36(3)10-11-39/h4-5,12,14-18,21,39H,6-11,13H2,1-3H3.
What are the key properties of 3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide has a molecular weight of 565.63 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[5-fluoro-7-[1-(5-propan-2-yloxypyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide is sourced from PubChem (CID 58057903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).