3-[[1-[4-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide

C29H34F3N11O — CID 53377572

IUPAC3-[[1-[4-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC(NC(c2ccc(-c3cc4cn(-c5ccc(CNCCCN=C(N)N)cc5)c(=O)nc4[nH]3)cc2)C(F)(F)F)C1
InChIInChI=1S/C29H34F3N11O/c30-29(31,32)24(39-21-15-42(16-21)27(35)36)19-6-4-18(5-7-19)23-12-20-14-43(28(44)41-25(20)40-23)22-8-2-17(3-9-22)13-37-10-1-11-38-26(33)34/h2-9,12,14,21,24,37,39H,1,10-11,13,15-16H2,(H3,35,36)(H4,33,34,38)(H,40,41,44)
InChIKeyJLQIQPCGDZEFTM-UHFFFAOYSA-N
MW609.66 g/mol
LogP1.90
Rot. Bonds11

About 3-[[1-[4-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide

3-[[1-[4-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide (PubChem CID 53377572) has the molecular formula C29H34F3N11O and a molecular weight of 609.66 g/mol. Its IUPAC name is 3-[[1-[4-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide.

Molecular Properties

Compound Name3-[[1-[4-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide
PubChem CID53377572
Molecular FormulaC29H34F3N11O
Molecular Weight609.66 g/mol
Exact Mass609.29
IUPAC Name3-[[1-[4-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC(NC(c2ccc(-c3cc4cn(-c5ccc(CNCCCN=C(N)N)cc5)c(=O)nc4[nH]3)cc2)C(F)(F)F)C1
InChIInChI=1S/C29H34F3N11O/c30-29(31,32)24(39-21-15-42(16-21)27(35)36)19-6-4-18(5-7-19)23-12-20-14-43(28(44)41-25(20)40-23)22-8-2-17(3-9-22)13-37-10-1-11-38-26(33)34/h2-9,12,14,21,24,37,39H,1,10-11,13,15-16H2,(H3,35,36)(H4,33,34,38)(H,40,41,44)
InChIKeyJLQIQPCGDZEFTM-UHFFFAOYSA-N
XLogP1.90
TPSA192.25 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.66
LogP ≤ 51.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide?
The IUPAC name of 3-[[1-[4-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide (CID 53377572) is 3-[[1-[4-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide.
What is the SMILES notation for 3-[[1-[4-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide?
The canonical SMILES for 3-[[1-[4-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide is [H]/N=C(\N)N1CC(NC(c2ccc(-c3cc4cn(-c5ccc(CNCCCN=C(N)N)cc5)c(=O)nc4[nH]3)cc2)C(F)(F)F)C1.
What is the InChIKey of 3-[[1-[4-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide?
The InChIKey is JLQIQPCGDZEFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N11O/c30-29(31,32)24(39-21-15-42(16-21)27(35)36)19-6-4-18(5-7-19)23-12-20-14-43(28(44)41-25(20)40-23)22-8-2-17(3-9-22)13-37-10-1-11-38-26(33)34/h2-9,12,14,21,24,37,39H,1,10-11,13,15-16H2,(H3,35,36)(H4,33,34,38)(H,40,41,44).
What are the key properties of 3-[[1-[4-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide?
3-[[1-[4-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide has a molecular weight of 609.66 g/mol, XLogP of 1.90, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide is sourced from PubChem (CID 53377572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).