[1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamic acid

C24H33N9O2 — CID 118073709

IUPAC[1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)n1cnc2c(Nc3ccc(N4CCN(C)CC4)cc3)nc(N3CCC(NC(=O)O)C3)nc21
InChIInChI=1S/C24H33N9O2/c1-16(2)33-15-25-20-21(26-17-4-6-19(7-5-17)31-12-10-30(3)11-13-31)28-23(29-22(20)33)32-9-8-18(14-32)27-24(34)35/h4-7,15-16,18,27H,8-14H2,1-3H3,(H,34,35)(H,26,28,29)
InChIKeyJZTDARMXCFQGAA-UHFFFAOYSA-N
MW479.59 g/mol
LogP2.75
Rot. Bonds6

About [1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamic acid

[1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamic acid (PubChem CID 118073709) has the molecular formula C24H33N9O2 and a molecular weight of 479.59 g/mol. Its IUPAC name is [1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamic acid
PubChem CID118073709
Molecular FormulaC24H33N9O2
Molecular Weight479.59 g/mol
Exact Mass479.28
IUPAC Name[1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)n1cnc2c(Nc3ccc(N4CCN(C)CC4)cc3)nc(N3CCC(NC(=O)O)C3)nc21
InChIInChI=1S/C24H33N9O2/c1-16(2)33-15-25-20-21(26-17-4-6-19(7-5-17)31-12-10-30(3)11-13-31)28-23(29-22(20)33)32-9-8-18(14-32)27-24(34)35/h4-7,15-16,18,27H,8-14H2,1-3H3,(H,34,35)(H,26,28,29)
InChIKeyJZTDARMXCFQGAA-UHFFFAOYSA-N
XLogP2.75
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
9-tert-butyl-2-(3-fluoropyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-6-amine
CID 123387648
N-[(3S)-1-[6-[[1-[(1R)-1-phenyl-2-propylpentyl]pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
CID 145096849
4-[[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
CID 117081628
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
2-N,6-N-bis(4-morpholin-4-ylphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 117079543
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
tert-butyl N-[(3S)-1-[6-[(1-benzylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate
CID 121396086
6-N-(4-morpholin-4-ylphenyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117082186
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-9-phenylpurin-6-amine
CID 25024958
4-(6-anilino-9-propan-2-ylpurin-2-yl)-N-cyclopropylbenzamide
CID 117082380
1-[3-[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone
CID 117083990

Frequently Asked Questions

What is the IUPAC name of [1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamic acid (CID 118073709) is [1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamic acid is CC(C)n1cnc2c(Nc3ccc(N4CCN(C)CC4)cc3)nc(N3CCC(NC(=O)O)C3)nc21.
What is the InChIKey of [1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is JZTDARMXCFQGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N9O2/c1-16(2)33-15-25-20-21(26-17-4-6-19(7-5-17)31-12-10-30(3)11-13-31)28-23(29-22(20)33)32-9-8-18(14-32)27-24(34)35/h4-7,15-16,18,27H,8-14H2,1-3H3,(H,34,35)(H,26,28,29).
What are the key properties of [1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamic acid?
[1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 479.59 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 118073709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).