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

C26H36N6O2 — CID 166090825

IUPAC5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyphenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1cn(CC2CCCO2)c2nc(Nc3ccc(N4CCN(C)CC4)c(OC(C)C)c3)ncc12
InChIInChI=1S/C26H36N6O2/c1-18(2)34-24-14-20(7-8-23(24)31-11-9-30(4)10-12-31)28-26-27-15-22-19(3)16-32(25(22)29-26)17-21-6-5-13-33-21/h7-8,14-16,18,21H,5-6,9-13,17H2,1-4H3,(H,27,28,29)
InChIKeyRUPDFVIWPABYEL-UHFFFAOYSA-N
MW464.61 g/mol
LogP4.20
Rot. Bonds7

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

5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyphenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 166090825) has the molecular formula C26H36N6O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 5-methyl-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-methyl-N-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyphenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID166090825
Molecular FormulaC26H36N6O2
Molecular Weight464.61 g/mol
Exact Mass464.29
IUPAC Name5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyphenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1cn(CC2CCCO2)c2nc(Nc3ccc(N4CCN(C)CC4)c(OC(C)C)c3)ncc12
InChIInChI=1S/C26H36N6O2/c1-18(2)34-24-14-20(7-8-23(24)31-11-9-30(4)10-12-31)28-26-27-15-22-19(3)16-32(25(22)29-26)17-21-6-5-13-33-21/h7-8,14-16,18,21H,5-6,9-13,17H2,1-4H3,(H,27,28,29)
InChIKeyRUPDFVIWPABYEL-UHFFFAOYSA-N
XLogP4.20
TPSA67.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.20
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-methyl-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-methyl-N-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyphenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 166090825) is 5-methyl-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-methyl-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-methyl-N-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyphenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine is Cc1cn(CC2CCCO2)c2nc(Nc3ccc(N4CCN(C)CC4)c(OC(C)C)c3)ncc12.
What is the InChIKey of 5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyphenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is RUPDFVIWPABYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O2/c1-18(2)34-24-14-20(7-8-23(24)31-11-9-30(4)10-12-31)28-26-27-15-22-19(3)16-32(25(22)29-26)17-21-6-5-13-33-21/h7-8,14-16,18,21H,5-6,9-13,17H2,1-4H3,(H,27,28,29).
What are the key properties of 5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-propan-2-yloxyphenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
5-methyl-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 464.61 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-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 166090825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).