3-[4-[[(3-amino-3-methylbutyl)amino]methyl]phenyl]-6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C30H37F3N6OS — CID 122428055

IUPAC3-[4-[[(3-amino-3-methylbutyl)amino]methyl]phenyl]-6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESC[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc(CNCCC(C)(C)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C30H37F3N6OS/c1-19(34)5-4-6-21-13-22(15-25(14-21)41-30(31,32)33)26-16-23-18-39(28(40)38-27(23)37-26)24-9-7-20(8-10-24)17-36-12-11-29(2,3)35/h7-10,13-16,18-19,36H,4-6,11-12,17,34-35H2,1-3H3,(H,37,38,40)/t19-/m0/s1
InChIKeyGYPOZHZSADRWKT-IBGZPJMESA-N
MW586.73 g/mol
LogP5.88
Rot. Bonds12

About 3-[4-[[(3-amino-3-methylbutyl)amino]methyl]phenyl]-6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-[[(3-amino-3-methylbutyl)amino]methyl]phenyl]-6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 122428055) has the molecular formula C30H37F3N6OS and a molecular weight of 586.73 g/mol. Its IUPAC name is 3-[4-[[(3-amino-3-methylbutyl)amino]methyl]phenyl]-6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[4-[[(3-amino-3-methylbutyl)amino]methyl]phenyl]-6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID122428055
Molecular FormulaC30H37F3N6OS
Molecular Weight586.73 g/mol
Exact Mass586.27
IUPAC Name3-[4-[[(3-amino-3-methylbutyl)amino]methyl]phenyl]-6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESC[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc(CNCCC(C)(C)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C30H37F3N6OS/c1-19(34)5-4-6-21-13-22(15-25(14-21)41-30(31,32)33)26-16-23-18-39(28(40)38-27(23)37-26)24-9-7-20(8-10-24)17-36-12-11-29(2,3)35/h7-10,13-16,18-19,36H,4-6,11-12,17,34-35H2,1-3H3,(H,37,38,40)/t19-/m0/s1
InChIKeyGYPOZHZSADRWKT-IBGZPJMESA-N
XLogP5.88
TPSA114.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.73
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 66581631
6-[3-(3-aminopropyl)phenyl]-3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 66581919
2-[3-[[4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 66581921
3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 66582255
2-[3-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine
CID 70645890
2-[3-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2-difluoroethyl]amino]propyl]guanidine
CID 70646191
3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 70653547
2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-4,4,4-trifluorobutyl]guanidine
CID 70653550
2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine
CID 70653576
2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2-difluoroethyl]amino]propyl]guanidine
CID 70653767
2-[3-[[4-[6-[3-(3-amino-2-methylpropyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 71475538
2-[3-[[4-[6-[3-(3-amino-3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 71475559

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3-amino-3-methylbutyl)amino]methyl]phenyl]-6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[4-[[(3-amino-3-methylbutyl)amino]methyl]phenyl]-6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 122428055) is 3-[4-[[(3-amino-3-methylbutyl)amino]methyl]phenyl]-6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[4-[[(3-amino-3-methylbutyl)amino]methyl]phenyl]-6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[4-[[(3-amino-3-methylbutyl)amino]methyl]phenyl]-6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is C[C@H](N)CCCc1cc(SC(F)(F)F)cc(-c2cc3cn(-c4ccc(CNCCC(C)(C)N)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 3-[4-[[(3-amino-3-methylbutyl)amino]methyl]phenyl]-6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is GYPOZHZSADRWKT-IBGZPJMESA-N. The full InChI is InChI=1S/C30H37F3N6OS/c1-19(34)5-4-6-21-13-22(15-25(14-21)41-30(31,32)33)26-16-23-18-39(28(40)38-27(23)37-26)24-9-7-20(8-10-24)17-36-12-11-29(2,3)35/h7-10,13-16,18-19,36H,4-6,11-12,17,34-35H2,1-3H3,(H,37,38,40)/t19-/m0/s1.
What are the key properties of 3-[4-[[(3-amino-3-methylbutyl)amino]methyl]phenyl]-6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[4-[[(3-amino-3-methylbutyl)amino]methyl]phenyl]-6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 586.73 g/mol, XLogP of 5.88, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3-amino-3-methylbutyl)amino]methyl]phenyl]-6-[3-[(4S)-4-aminopentyl]-5-(trifluoromethylsulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 122428055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).