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

C23H29FN6O2 — CID 166090822

IUPACN-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)c(F)cc1Nc1ncc2ccn(CC3CCCO3)c2n1
InChIInChI=1S/C23H29FN6O2/c1-28-7-9-29(10-8-28)20-13-21(31-2)19(12-18(20)24)26-23-25-14-16-5-6-30(22(16)27-23)15-17-4-3-11-32-17/h5-6,12-14,17H,3-4,7-11,15H2,1-2H3,(H,25,26,27)
InChIKeyVVMTVIRATKIYJQ-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.25
Rot. Bonds6

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

N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 166090822) has the molecular formula C23H29FN6O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID166090822
Molecular FormulaC23H29FN6O2
Molecular Weight440.52 g/mol
Exact Mass440.23
IUPAC NameN-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C)CC2)c(F)cc1Nc1ncc2ccn(CC3CCCO3)c2n1
InChIInChI=1S/C23H29FN6O2/c1-28-7-9-29(10-8-28)20-13-21(31-2)19(12-18(20)24)26-23-25-14-16-5-6-30(22(16)27-23)15-17-4-3-11-32-17/h5-6,12-14,17H,3-4,7-11,15H2,1-2H3,(H,25,26,27)
InChIKeyVVMTVIRATKIYJQ-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 N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 166090822) is N-[5-fluoro-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 N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(N2CCN(C)CC2)c(F)cc1Nc1ncc2ccn(CC3CCCO3)c2n1.
What is the InChIKey of N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is VVMTVIRATKIYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O2/c1-28-7-9-29(10-8-28)20-13-21(31-2)19(12-18(20)24)26-23-25-14-16-5-6-30(22(16)27-23)15-17-4-3-11-32-17/h5-6,12-14,17H,3-4,7-11,15H2,1-2H3,(H,25,26,27).
What are the key properties of N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
N-[5-fluoro-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 N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 166090822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).