tert-butyl N-[(3S)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate

C28H41N9O2 — CID 118081947

IUPACtert-butyl N-[(3S)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)n1cnc2c(Nc3ccc(N4CCN(C)CC4)cc3)nc(N3CC[C@H](NC(=O)OC(C)(C)C)C3)nc21
InChIInChI=1S/C28H41N9O2/c1-19(2)37-18-29-23-24(30-20-7-9-22(10-8-20)35-15-13-34(6)14-16-35)32-26(33-25(23)37)36-12-11-21(17-36)31-27(38)39-28(3,4)5/h7-10,18-19,21H,11-17H2,1-6H3,(H,31,38)(H,30,32,33)/t21-/m0/s1
InChIKeyBRUSSNOMRSEYNX-NRFANRHFSA-N
MW535.70 g/mol
LogP4.01
Rot. Bonds6

About tert-butyl N-[(3S)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 118081947) has the molecular formula C28H41N9O2 and a molecular weight of 535.70 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID118081947
Molecular FormulaC28H41N9O2
Molecular Weight535.70 g/mol
Exact Mass535.34
IUPAC Nametert-butyl N-[(3S)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)n1cnc2c(Nc3ccc(N4CCN(C)CC4)cc3)nc(N3CC[C@H](NC(=O)OC(C)(C)C)C3)nc21
InChIInChI=1S/C28H41N9O2/c1-19(2)37-18-29-23-24(30-20-7-9-22(10-8-20)35-15-13-34(6)14-16-35)32-26(33-25(23)37)36-12-11-21(17-36)31-27(38)39-28(3,4)5/h7-10,18-19,21H,11-17H2,1-6H3,(H,31,38)(H,30,32,33)/t21-/m0/s1
InChIKeyBRUSSNOMRSEYNX-NRFANRHFSA-N
XLogP4.01
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.70
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 tert-butyl N-[(3S)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate (CID 118081947) is tert-butyl N-[(3S)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate is CC(C)n1cnc2c(Nc3ccc(N4CCN(C)CC4)cc3)nc(N3CC[C@H](NC(=O)OC(C)(C)C)C3)nc21.
What is the InChIKey of tert-butyl N-[(3S)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is BRUSSNOMRSEYNX-NRFANRHFSA-N. The full InChI is InChI=1S/C28H41N9O2/c1-19(2)37-18-29-23-24(30-20-7-9-22(10-8-20)35-15-13-34(6)14-16-35)32-26(33-25(23)37)36-12-11-21(17-36)31-27(38)39-28(3,4)5/h7-10,18-19,21H,11-17H2,1-6H3,(H,31,38)(H,30,32,33)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 535.70 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 118081947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).