9-tert-butyl-2-(3-fluoropyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-6-amine

C24H33FN8 — CID 123387648

IUPAC9-tert-butyl-2-(3-fluoropyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-6-amine
SMILESCN1CCN(c2ccc(Nc3nc(N4CCC(F)C4)nc4c3ncn4C(C)(C)C)cc2)CC1
InChIInChI=1S/C24H33FN8/c1-24(2,3)33-16-26-20-21(28-23(29-22(20)33)32-10-9-17(25)15-32)27-18-5-7-19(8-6-18)31-13-11-30(4)12-14-31/h5-8,16-17H,9-15H2,1-4H3,(H,27,28,29)
InChIKeyYVVGJZDCARSIQR-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.62
Rot. Bonds4

About 9-tert-butyl-2-(3-fluoropyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-6-amine

9-tert-butyl-2-(3-fluoropyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-6-amine (PubChem CID 123387648) has the molecular formula C24H33FN8 and a molecular weight of 452.58 g/mol. Its IUPAC name is 9-tert-butyl-2-(3-fluoropyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-6-amine.

Molecular Properties

Compound Name9-tert-butyl-2-(3-fluoropyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-6-amine
PubChem CID123387648
Molecular FormulaC24H33FN8
Molecular Weight452.58 g/mol
Exact Mass452.28
IUPAC Name9-tert-butyl-2-(3-fluoropyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-6-amine
SMILESCN1CCN(c2ccc(Nc3nc(N4CCC(F)C4)nc4c3ncn4C(C)(C)C)cc2)CC1
InChIInChI=1S/C24H33FN8/c1-24(2,3)33-16-26-20-21(28-23(29-22(20)33)32-10-9-17(25)15-32)27-18-5-7-19(8-6-18)31-13-11-30(4)12-14-31/h5-8,16-17H,9-15H2,1-4H3,(H,27,28,29)
InChIKeyYVVGJZDCARSIQR-UHFFFAOYSA-N
XLogP3.62
TPSA65.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.62
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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Related Compounds

N-[(3R,4R)-1-[9-tert-butyl-6-[4-(4-methylpiperazin-1-yl)anilino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073742
1-[2-[9-tert-butyl-6-[4-(4-methylpiperazin-1-yl)anilino]purin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one
CID 118073604
[1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamic acid
CID 118073709
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-9-phenylpurin-6-amine
CID 25024958
tert-butyl N-[5-[4-[[9-tert-butyl-2-[(3S)-3-fluoropyrrolidin-1-yl]purin-6-yl]amino]-3-ethylpyrazol-1-yl]pentyl]carbamate
CID 167458020
9-(2-cyclobutylethyl)-2-(3-fluoropyrrolidin-1-yl)-N-(3-methoxy-1-methylpyrazol-4-yl)purin-6-amine
CID 145187293
9-cyclopentyl-2-(4-methylpiperazin-1-yl)-N-(6-piperazin-1-yl-3-pyridinyl)purin-6-amine
CID 160921333
1-[3-[[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 118073659
N,N-diethyl-1-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]piperidine-3-carboxamide
CID 117083961
N-[(3R,4S)-1-[9-tert-butyl-6-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073721
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112884090
[1-[6-(4-dimethylphosphorylanilino)-9-ethenylpurin-2-yl]piperidin-4-yl]methanol
CID 70683852

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-2-(3-fluoropyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-6-amine?
The IUPAC name of 9-tert-butyl-2-(3-fluoropyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-6-amine (CID 123387648) is 9-tert-butyl-2-(3-fluoropyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-6-amine.
What is the SMILES notation for 9-tert-butyl-2-(3-fluoropyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-6-amine?
The canonical SMILES for 9-tert-butyl-2-(3-fluoropyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-6-amine is CN1CCN(c2ccc(Nc3nc(N4CCC(F)C4)nc4c3ncn4C(C)(C)C)cc2)CC1.
What is the InChIKey of 9-tert-butyl-2-(3-fluoropyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-6-amine?
The InChIKey is YVVGJZDCARSIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN8/c1-24(2,3)33-16-26-20-21(28-23(29-22(20)33)32-10-9-17(25)15-32)27-18-5-7-19(8-6-18)31-13-11-30(4)12-14-31/h5-8,16-17H,9-15H2,1-4H3,(H,27,28,29).
What are the key properties of 9-tert-butyl-2-(3-fluoropyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-6-amine?
9-tert-butyl-2-(3-fluoropyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-6-amine has a molecular weight of 452.58 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-2-(3-fluoropyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-6-amine is sourced from PubChem (CID 123387648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).