5-fluoro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine

C23H29FN6O2 — CID 166090784

IUPAC5-fluoro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(F)cn(CC3CCCO3)c2n1
InChIInChI=1S/C23H29FN6O2/c1-28-7-9-29(10-8-28)16-5-6-20(21(12-16)31-2)26-23-25-13-18-19(24)15-30(22(18)27-23)14-17-4-3-11-32-17/h5-6,12-13,15,17H,3-4,7-11,14H2,1-2H3,(H,25,26,27)
InChIKeyNMCHRSUWMPGTFC-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.25
Rot. Bonds6

About 5-fluoro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine

5-fluoro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 166090784) has the molecular formula C23H29FN6O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is 5-fluoro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID166090784
Molecular FormulaC23H29FN6O2
Molecular Weight440.52 g/mol
Exact Mass440.23
IUPAC Name5-fluoro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(F)cn(CC3CCCO3)c2n1
InChIInChI=1S/C23H29FN6O2/c1-28-7-9-29(10-8-28)16-5-6-20(21(12-16)31-2)26-23-25-13-18-19(24)15-30(22(18)27-23)14-17-4-3-11-32-17/h5-6,12-13,15,17H,3-4,7-11,14H2,1-2H3,(H,25,26,27)
InChIKeyNMCHRSUWMPGTFC-UHFFFAOYSA-N
XLogP3.25
TPSA67.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 166090784) is 5-fluoro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(F)cn(CC3CCCO3)c2n1.
What is the InChIKey of 5-fluoro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is NMCHRSUWMPGTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O2/c1-28-7-9-29(10-8-28)16-5-6-20(21(12-16)31-2)26-23-25-13-18-19(24)15-30(22(18)27-23)14-17-4-3-11-32-17/h5-6,12-13,15,17H,3-4,7-11,14H2,1-2H3,(H,25,26,27).
What are the key properties of 5-fluoro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
5-fluoro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 440.52 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 166090784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).