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

C25H33FN6O2 — CID 166090660

IUPAC5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyphenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCC(C)Oc1cc(Nc2ncc3c(F)cn(CC4CCCO4)c3n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C25H33FN6O2/c1-17(2)34-23-13-18(6-7-22(23)31-10-8-30(3)9-11-31)28-25-27-14-20-21(26)16-32(24(20)29-25)15-19-5-4-12-33-19/h6-7,13-14,16-17,19H,4-5,8-12,15H2,1-3H3,(H,27,28,29)
InChIKeyQQIFHLHMOXVJPC-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.03
Rot. Bonds7

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

5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyphenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 166090660) has the molecular formula C25H33FN6O2 and a molecular weight of 468.58 g/mol. Its IUPAC name is 5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyphenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyphenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID166090660
Molecular FormulaC25H33FN6O2
Molecular Weight468.58 g/mol
Exact Mass468.26
IUPAC Name5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyphenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCC(C)Oc1cc(Nc2ncc3c(F)cn(CC4CCCO4)c3n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C25H33FN6O2/c1-17(2)34-23-13-18(6-7-22(23)31-10-8-30(3)9-11-31)28-25-27-14-20-21(26)16-32(24(20)29-25)15-19-5-4-12-33-19/h6-7,13-14,16-17,19H,4-5,8-12,15H2,1-3H3,(H,27,28,29)
InChIKeyQQIFHLHMOXVJPC-UHFFFAOYSA-N
XLogP4.03
TPSA67.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyphenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyphenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 166090660) is 5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyphenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyphenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyphenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine is CC(C)Oc1cc(Nc2ncc3c(F)cn(CC4CCCO4)c3n2)ccc1N1CCN(C)CC1.
What is the InChIKey of 5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyphenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is QQIFHLHMOXVJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O2/c1-17(2)34-23-13-18(6-7-22(23)31-10-8-30(3)9-11-31)28-25-27-14-20-21(26)16-32(24(20)29-25)15-19-5-4-12-33-19/h6-7,13-14,16-17,19H,4-5,8-12,15H2,1-3H3,(H,27,28,29).
What are the key properties of 5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyphenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyphenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 468.58 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyphenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 166090660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).