(3R)-3-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide

C22H33N7O2 — CID 133107906

IUPAC(3R)-3-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide
SMILESCC(=O)N1CCN(C2CCC(Nc3ncnn4ccc([C@H](C)CC(N)=O)c34)CC2)CC1
InChIInChI=1S/C22H33N7O2/c1-15(13-20(23)31)19-7-8-29-21(19)22(24-14-25-29)26-17-3-5-18(6-4-17)28-11-9-27(10-12-28)16(2)30/h7-8,14-15,17-18H,3-6,9-13H2,1-2H3,(H2,23,31)(H,24,25,26)/t15-,17?,18?/m1/s1
InChIKeyRGHNWSCEPVZMFH-FAEJEUNOSA-N
MW427.55 g/mol
LogP1.60
Rot. Bonds6

About (3R)-3-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide

(3R)-3-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide (PubChem CID 133107906) has the molecular formula C22H33N7O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is (3R)-3-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide.

Molecular Properties

Compound Name(3R)-3-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide
PubChem CID133107906
Molecular FormulaC22H33N7O2
Molecular Weight427.55 g/mol
Exact Mass427.27
IUPAC Name(3R)-3-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide
SMILESCC(=O)N1CCN(C2CCC(Nc3ncnn4ccc([C@H](C)CC(N)=O)c34)CC2)CC1
InChIInChI=1S/C22H33N7O2/c1-15(13-20(23)31)19-7-8-29-21(19)22(24-14-25-29)26-17-3-5-18(6-4-17)28-11-9-27(10-12-28)16(2)30/h7-8,14-15,17-18H,3-6,9-13H2,1-2H3,(H2,23,31)(H,24,25,26)/t15-,17?,18?/m1/s1
InChIKeyRGHNWSCEPVZMFH-FAEJEUNOSA-N
XLogP1.60
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide?
The IUPAC name of (3R)-3-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide (CID 133107906) is (3R)-3-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide.
What is the SMILES notation for (3R)-3-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide?
The canonical SMILES for (3R)-3-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide is CC(=O)N1CCN(C2CCC(Nc3ncnn4ccc([C@H](C)CC(N)=O)c34)CC2)CC1.
What is the InChIKey of (3R)-3-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide?
The InChIKey is RGHNWSCEPVZMFH-FAEJEUNOSA-N. The full InChI is InChI=1S/C22H33N7O2/c1-15(13-20(23)31)19-7-8-29-21(19)22(24-14-25-29)26-17-3-5-18(6-4-17)28-11-9-27(10-12-28)16(2)30/h7-8,14-15,17-18H,3-6,9-13H2,1-2H3,(H2,23,31)(H,24,25,26)/t15-,17?,18?/m1/s1.
What are the key properties of (3R)-3-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide?
(3R)-3-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide has a molecular weight of 427.55 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide is sourced from PubChem (CID 133107906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).