4-amino-N-cyclopropyl-5-[4-[[3-(2-methylphenoxy)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C30H29N7O3 — CID 70910843

IUPAC4-amino-N-cyclopropyl-5-[4-[[3-(2-methylphenoxy)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCc1ccccc1Oc1cccc(NC(=O)Nc2ccc(C3=C4C(N)=NC=NN4CC3C(=O)NC3CC3)cc2)c1
InChIInChI=1S/C30H29N7O3/c1-18-5-2-3-8-25(18)40-23-7-4-6-22(15-23)36-30(39)35-21-11-9-19(10-12-21)26-24(29(38)34-20-13-14-20)16-37-27(26)28(31)32-17-33-37/h2-12,15,17,20,24H,13-14,16H2,1H3,(H,34,38)(H2,31,32,33)(H2,35,36,39)
InChIKeyYPFWYRCMCQONTD-UHFFFAOYSA-N
MW535.61 g/mol
LogP4.67
Rot. Bonds7

About 4-amino-N-cyclopropyl-5-[4-[[3-(2-methylphenoxy)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

4-amino-N-cyclopropyl-5-[4-[[3-(2-methylphenoxy)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 70910843) has the molecular formula C30H29N7O3 and a molecular weight of 535.61 g/mol. Its IUPAC name is 4-amino-N-cyclopropyl-5-[4-[[3-(2-methylphenoxy)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name4-amino-N-cyclopropyl-5-[4-[[3-(2-methylphenoxy)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID70910843
Molecular FormulaC30H29N7O3
Molecular Weight535.61 g/mol
Exact Mass535.23
IUPAC Name4-amino-N-cyclopropyl-5-[4-[[3-(2-methylphenoxy)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCc1ccccc1Oc1cccc(NC(=O)Nc2ccc(C3=C4C(N)=NC=NN4CC3C(=O)NC3CC3)cc2)c1
InChIInChI=1S/C30H29N7O3/c1-18-5-2-3-8-25(18)40-23-7-4-6-22(15-23)36-30(39)35-21-11-9-19(10-12-21)26-24(29(38)34-20-13-14-20)16-37-27(26)28(31)32-17-33-37/h2-12,15,17,20,24H,13-14,16H2,1H3,(H,34,38)(H2,31,32,33)(H2,35,36,39)
InChIKeyYPFWYRCMCQONTD-UHFFFAOYSA-N
XLogP4.67
TPSA133.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-amino-N-cyclopropyl-5-[4-[[3-(2-methylphenoxy)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-cyclopropyl-5-[4-[[3-(2-methylphenoxy)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 4-amino-N-cyclopropyl-5-[4-[[3-(2-methylphenoxy)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 70910843) is 4-amino-N-cyclopropyl-5-[4-[[3-(2-methylphenoxy)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 4-amino-N-cyclopropyl-5-[4-[[3-(2-methylphenoxy)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 4-amino-N-cyclopropyl-5-[4-[[3-(2-methylphenoxy)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is Cc1ccccc1Oc1cccc(NC(=O)Nc2ccc(C3=C4C(N)=NC=NN4CC3C(=O)NC3CC3)cc2)c1.
What is the InChIKey of 4-amino-N-cyclopropyl-5-[4-[[3-(2-methylphenoxy)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is YPFWYRCMCQONTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O3/c1-18-5-2-3-8-25(18)40-23-7-4-6-22(15-23)36-30(39)35-21-11-9-19(10-12-21)26-24(29(38)34-20-13-14-20)16-37-27(26)28(31)32-17-33-37/h2-12,15,17,20,24H,13-14,16H2,1H3,(H,34,38)(H2,31,32,33)(H2,35,36,39).
What are the key properties of 4-amino-N-cyclopropyl-5-[4-[[3-(2-methylphenoxy)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
4-amino-N-cyclopropyl-5-[4-[[3-(2-methylphenoxy)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 535.61 g/mol, XLogP of 4.67, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-cyclopropyl-5-[4-[[3-(2-methylphenoxy)phenyl]carbamoylamino]phenyl]-6,7-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 70910843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).