6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1-(3-aminopropylamino)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C29H34F4N6O2 — CID 91663306

IUPAC6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1-(3-aminopropylamino)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESC[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3cn(-c4ccc([C@@H](C)NCCCN)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C29H34F4N6O2/c1-17(35)5-3-6-19-13-23(26(30)25(14-19)41-29(31,32)33)24-15-21-16-39(28(40)38-27(21)37-24)22-9-7-20(8-10-22)18(2)36-12-4-11-34/h7-10,13-18,36H,3-6,11-12,34-35H2,1-2H3,(H,37,38,40)/t17-,18+/m0/s1
InChIKeyPCCLWTQTPHGHRC-ZWKOTPCHSA-N
MW574.62 g/mol
LogP5.09
Rot. Bonds12

About 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1-(3-aminopropylamino)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1-(3-aminopropylamino)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 91663306) has the molecular formula C29H34F4N6O2 and a molecular weight of 574.62 g/mol. Its IUPAC name is 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1-(3-aminopropylamino)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1-(3-aminopropylamino)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID91663306
Molecular FormulaC29H34F4N6O2
Molecular Weight574.62 g/mol
Exact Mass574.27
IUPAC Name6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1-(3-aminopropylamino)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESC[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3cn(-c4ccc([C@@H](C)NCCCN)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C29H34F4N6O2/c1-17(35)5-3-6-19-13-23(26(30)25(14-19)41-29(31,32)33)24-15-21-16-39(28(40)38-27(21)37-24)22-9-7-20(8-10-22)18(2)36-12-4-11-34/h7-10,13-18,36H,3-6,11-12,34-35H2,1-2H3,(H,37,38,40)/t17-,18+/m0/s1
InChIKeyPCCLWTQTPHGHRC-ZWKOTPCHSA-N
XLogP5.09
TPSA123.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.62
LogP ≤ 55.09
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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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1-(3-aminopropylamino)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1-(3-aminopropylamino)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 91663306) is 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1-(3-aminopropylamino)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1-(3-aminopropylamino)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1-(3-aminopropylamino)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is C[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3cn(-c4ccc([C@@H](C)NCCCN)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1-(3-aminopropylamino)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is PCCLWTQTPHGHRC-ZWKOTPCHSA-N. The full InChI is InChI=1S/C29H34F4N6O2/c1-17(35)5-3-6-19-13-23(26(30)25(14-19)41-29(31,32)33)24-15-21-16-39(28(40)38-27(21)37-24)22-9-7-20(8-10-22)18(2)36-12-4-11-34/h7-10,13-18,36H,3-6,11-12,34-35H2,1-2H3,(H,37,38,40)/t17-,18+/m0/s1.
What are the key properties of 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1-(3-aminopropylamino)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1-(3-aminopropylamino)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 574.62 g/mol, XLogP of 5.09, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1-(3-aminopropylamino)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 91663306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).