N-[(3R,4R)-1-[9-tert-butyl-6-[4-(4-methylpiperazin-1-yl)anilino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide

C27H36FN9O — CID 118073742

IUPACN-[(3R,4R)-1-[9-tert-butyl-6-[4-(4-methylpiperazin-1-yl)anilino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CN(c2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(C(C)(C)C)c3n2)C[C@H]1F
InChIInChI=1S/C27H36FN9O/c1-6-22(38)31-21-16-36(15-20(21)28)26-32-24(23-25(33-26)37(17-29-23)27(2,3)4)30-18-7-9-19(10-8-18)35-13-11-34(5)12-14-35/h6-10,17,20-21H,1,11-16H2,2-5H3,(H,31,38)(H,30,32,33)/t20-,21-/m1/s1
InChIKeyISBUKEJWGYIUAI-NHCUHLMSSA-N
MW521.65 g/mol
LogP2.91
Rot. Bonds6

About N-[(3R,4R)-1-[9-tert-butyl-6-[4-(4-methylpiperazin-1-yl)anilino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide

N-[(3R,4R)-1-[9-tert-butyl-6-[4-(4-methylpiperazin-1-yl)anilino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide (PubChem CID 118073742) has the molecular formula C27H36FN9O and a molecular weight of 521.65 g/mol. Its IUPAC name is N-[(3R,4R)-1-[9-tert-butyl-6-[4-(4-methylpiperazin-1-yl)anilino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-[9-tert-butyl-6-[4-(4-methylpiperazin-1-yl)anilino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
PubChem CID118073742
Molecular FormulaC27H36FN9O
Molecular Weight521.65 g/mol
Exact Mass521.30
IUPAC NameN-[(3R,4R)-1-[9-tert-butyl-6-[4-(4-methylpiperazin-1-yl)anilino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CN(c2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(C(C)(C)C)c3n2)C[C@H]1F
InChIInChI=1S/C27H36FN9O/c1-6-22(38)31-21-16-36(15-20(21)28)26-32-24(23-25(33-26)37(17-29-23)27(2,3)4)30-18-7-9-19(10-8-18)35-13-11-34(5)12-14-35/h6-10,17,20-21H,1,11-16H2,2-5H3,(H,31,38)(H,30,32,33)/t20-,21-/m1/s1
InChIKeyISBUKEJWGYIUAI-NHCUHLMSSA-N
XLogP2.91
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 52.91
H-Bond Donors ≤ 52
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'}

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Related Compounds

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
9-tert-butyl-2-(3-fluoropyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-6-amine
CID 123387648
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
tert-butyl 2-[4-[2-[5-[4-[[9-tert-butyl-2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]purin-6-yl]amino]-3-methoxypyrazol-1-yl]pentylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 167458030
N-[(3R,4S)-1-[6-[(1-ethyl-3-methoxypyrazol-4-yl)amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073635
N-[(3R,4R)-1-[6-[(1-ethyl-3-methoxypyrazol-4-yl)amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073630
N-[1-[9-ethyl-6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 123823380
N-[(3R,4R)-1-[9-ethyl-6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073694
N-[(3R,4S)-4-fluoro-1-[6-[[5-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
CID 118073740
[1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamic acid
CID 118073709
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
5-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]-N-methyl-2-phenyl-2H-1,3,4-thiadiazole-3-carboxamide
CID 176613381

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-[9-tert-butyl-6-[4-(4-methylpiperazin-1-yl)anilino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of 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) is N-[(3R,4R)-1-[9-tert-butyl-6-[4-(4-methylpiperazin-1-yl)anilino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4R)-1-[9-tert-butyl-6-[4-(4-methylpiperazin-1-yl)anilino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4R)-1-[9-tert-butyl-6-[4-(4-methylpiperazin-1-yl)anilino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CN(c2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(C(C)(C)C)c3n2)C[C@H]1F.
What is the InChIKey of N-[(3R,4R)-1-[9-tert-butyl-6-[4-(4-methylpiperazin-1-yl)anilino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
The InChIKey is ISBUKEJWGYIUAI-NHCUHLMSSA-N. The full InChI is InChI=1S/C27H36FN9O/c1-6-22(38)31-21-16-36(15-20(21)28)26-32-24(23-25(33-26)37(17-29-23)27(2,3)4)30-18-7-9-19(10-8-18)35-13-11-34(5)12-14-35/h6-10,17,20-21H,1,11-16H2,2-5H3,(H,31,38)(H,30,32,33)/t20-,21-/m1/s1.
What are the key properties of N-[(3R,4R)-1-[9-tert-butyl-6-[4-(4-methylpiperazin-1-yl)anilino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?
N-[(3R,4R)-1-[9-tert-butyl-6-[4-(4-methylpiperazin-1-yl)anilino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide has a molecular weight of 521.65 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-[9-tert-butyl-6-[4-(4-methylpiperazin-1-yl)anilino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 118073742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).