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

C29H39N9O — CID 118073604

IUPAC1-[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
SMILESC=CC(=O)N1CC2CN(c3nc(Nc4ccc(N5CCN(C)CC5)cc4)c4ncn(C(C)(C)C)c4n3)CC2C1
InChIInChI=1S/C29H39N9O/c1-6-24(39)36-15-20-17-37(18-21(20)16-36)28-32-26(25-27(33-28)38(19-30-25)29(2,3)4)31-22-7-9-23(10-8-22)35-13-11-34(5)12-14-35/h6-10,19-21H,1,11-18H2,2-5H3,(H,31,32,33)
InChIKeyDCKSANJMXVATHH-UHFFFAOYSA-N
MW529.69 g/mol
LogP3.16
Rot. Bonds5

About 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

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 (PubChem CID 118073604) has the molecular formula C29H39N9O and a molecular weight of 529.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID118073604
Molecular FormulaC29H39N9O
Molecular Weight529.69 g/mol
Exact Mass529.33
IUPAC Name1-[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
SMILESC=CC(=O)N1CC2CN(c3nc(Nc4ccc(N5CCN(C)CC5)cc4)c4ncn(C(C)(C)C)c4n3)CC2C1
InChIInChI=1S/C29H39N9O/c1-6-24(39)36-15-20-17-37(18-21(20)16-36)28-32-26(25-27(33-28)38(19-30-25)29(2,3)4)31-22-7-9-23(10-8-22)35-13-11-34(5)12-14-35/h6-10,19-21H,1,11-18H2,2-5H3,(H,31,32,33)
InChIKeyDCKSANJMXVATHH-UHFFFAOYSA-N
XLogP3.16
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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
9-tert-butyl-2-(3-fluoropyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-6-amine
CID 123387648
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
[1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamic acid
CID 118073709
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
formaldehyde;3-methoxypropanal;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156748179
1-[(1R)-3-[9-ethyl-6-[(1-methylpyrazol-4-yl)amino]purin-2-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one
CID 135128852
1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one
CID 122475129
8-[2-(2-ethyl-4-prop-2-enoylpiperazin-1-yl)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 156748035
4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one
CID 90456817
1-[3-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyanilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 72703146
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 167676739

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CC2CN(c3nc(Nc4ccc(N5CCN(C)CC5)cc4)c4ncn(C(C)(C)C)c4n3)CC2C1.
What is the InChIKey of 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?
The InChIKey is DCKSANJMXVATHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N9O/c1-6-24(39)36-15-20-17-37(18-21(20)16-36)28-32-26(25-27(33-28)38(19-30-25)29(2,3)4)31-22-7-9-23(10-8-22)35-13-11-34(5)12-14-35/h6-10,19-21H,1,11-18H2,2-5H3,(H,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 529.69 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118073604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).