4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-(3-aminopropyl)benzamide

C27H30ClFN6O2 — CID 122428881

IUPAC4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-(3-aminopropyl)benzamide
SMILESC[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(C(=O)NCCCN)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C27H30ClFN6O2/c1-16(31)4-2-5-17-12-21(24(29)22(28)13-17)23-14-19-15-35(27(37)34-25(19)33-23)20-8-6-18(7-9-20)26(36)32-11-3-10-30/h6-9,12-16H,2-5,10-11,30-31H2,1H3,(H,32,36)(H,33,34,37)/t16-/m0/s1
InChIKeyYESNCHUTPXFHQT-INIZCTEOSA-N
MW525.03 g/mol
LogP3.92
Rot. Bonds10

About 4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-(3-aminopropyl)benzamide

4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-(3-aminopropyl)benzamide (PubChem CID 122428881) has the molecular formula C27H30ClFN6O2 and a molecular weight of 525.03 g/mol. Its IUPAC name is 4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-(3-aminopropyl)benzamide.

Molecular Properties

Compound Name4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-(3-aminopropyl)benzamide
PubChem CID122428881
Molecular FormulaC27H30ClFN6O2
Molecular Weight525.03 g/mol
Exact Mass524.21
IUPAC Name4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-(3-aminopropyl)benzamide
SMILESC[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(C(=O)NCCCN)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C27H30ClFN6O2/c1-16(31)4-2-5-17-12-21(24(29)22(28)13-17)23-14-19-15-35(27(37)34-25(19)33-23)20-8-6-18(7-9-20)26(36)32-11-3-10-30/h6-9,12-16H,2-5,10-11,30-31H2,1H3,(H,32,36)(H,33,34,37)/t16-/m0/s1
InChIKeyYESNCHUTPXFHQT-INIZCTEOSA-N
XLogP3.92
TPSA131.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.03
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-(3-aminopropyl)benzamide with MolForge

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Related Compounds

4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-propan-2-ylbenzamide
CID 58578918
US10189819, Example 109
CID 138403919
4-(3-chlorophenyl)-6-methyl-N-[4-(3-methyl-4-oxoquinazolin-2-yl)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 178318011
2-[(4-chlorophenyl)carbamoylamino]-2-(4-fluorophenyl)-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]acetamide
CID 11496661
2-[(4-chlorophenyl)carbamoylamino]-2-(2-fluorophenyl)-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]acetamide
CID 11619944
2-[3-[[4-[6-[5-[(4R)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 53377574
4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-(2-methylpropyl)benzamide
CID 58578713
4-[[1-[(4-chlorophenyl)methyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]amino]-N-cyclopropylbenzamide
CID 58578749
2-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
CID 66561897
4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-N-piperidin-4-ylbenzamide
CID 66581483
4-[6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide
CID 66581623
4-[3-[4-[(3-chloropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoro-N-piperidin-4-ylbenzamide
CID 66581843

Frequently Asked Questions

What is the IUPAC name of 4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-(3-aminopropyl)benzamide?
The IUPAC name of 4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-(3-aminopropyl)benzamide (CID 122428881) is 4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-(3-aminopropyl)benzamide.
What is the SMILES notation for 4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-(3-aminopropyl)benzamide?
The canonical SMILES for 4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-(3-aminopropyl)benzamide is C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(C(=O)NCCCN)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-(3-aminopropyl)benzamide?
The InChIKey is YESNCHUTPXFHQT-INIZCTEOSA-N. The full InChI is InChI=1S/C27H30ClFN6O2/c1-16(31)4-2-5-17-12-21(24(29)22(28)13-17)23-14-19-15-35(27(37)34-25(19)33-23)20-8-6-18(7-9-20)26(36)32-11-3-10-30/h6-9,12-16H,2-5,10-11,30-31H2,1H3,(H,32,36)(H,33,34,37)/t16-/m0/s1.
What are the key properties of 4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-(3-aminopropyl)benzamide?
4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-(3-aminopropyl)benzamide has a molecular weight of 525.03 g/mol, XLogP of 3.92, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-(3-aminopropyl)benzamide is sourced from PubChem (CID 122428881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).