2-N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine

C29H29FN6O2 — CID 22060340

IUPAC2-N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine
SMILESFc1cnc(Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)nc1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C29H29FN6O2/c30-25-19-31-29(34-28(25)32-23-8-11-26-27(18-23)38-17-16-37-26)33-22-6-9-24(10-7-22)36-14-12-35(13-15-36)20-21-4-2-1-3-5-21/h1-11,18-19H,12-17,20H2,(H2,31,32,33,34)
InChIKeySPGPKFJDUGIPRG-UHFFFAOYSA-N
MW512.59 g/mol
LogP5.20
Rot. Bonds7

About 2-N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine

2-N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine (PubChem CID 22060340) has the molecular formula C29H29FN6O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine
PubChem CID22060340
Molecular FormulaC29H29FN6O2
Molecular Weight512.59 g/mol
Exact Mass512.23
IUPAC Name2-N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine
SMILESFc1cnc(Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)nc1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C29H29FN6O2/c30-25-19-31-29(34-28(25)32-23-8-11-26-27(18-23)38-17-16-37-26)33-22-6-9-24(10-7-22)36-14-12-35(13-15-36)20-21-4-2-1-3-5-21/h1-11,18-19H,12-17,20H2,(H2,31,32,33,34)
InChIKeySPGPKFJDUGIPRG-UHFFFAOYSA-N
XLogP5.20
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 55.20
H-Bond Donors ≤ 52
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 2-N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine (CID 22060340) is 2-N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine is Fc1cnc(Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)nc1Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine?
The InChIKey is SPGPKFJDUGIPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2/c30-25-19-31-29(34-28(25)32-23-8-11-26-27(18-23)38-17-16-37-26)33-22-6-9-24(10-7-22)36-14-12-35(13-15-36)20-21-4-2-1-3-5-21/h1-11,18-19H,12-17,20H2,(H2,31,32,33,34).
What are the key properties of 2-N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine?
2-N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine has a molecular weight of 512.59 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 22060340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).