[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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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).