(1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine

C26H28N10 — CID 118032854

IUPAC(1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc([C@](C)(N)c6ccccc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H28N10/c1-26(27,21-6-4-3-5-7-21)22-14-28-25(29-15-22)35-10-8-34(9-11-35)24-23-12-19(17-36(23)32-18-30-24)20-13-31-33(2)16-20/h3-7,12-18H,8-11,27H2,1-2H3/t26-/m1/s1
InChIKeyVUOFEBINSASBLQ-AREMUKBSSA-N
MW480.58 g/mol
LogP2.47
Rot. Bonds5

About (1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine

(1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine (PubChem CID 118032854) has the molecular formula C26H28N10 and a molecular weight of 480.58 g/mol. Its IUPAC name is (1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine.

Molecular Properties

Compound Name(1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine
PubChem CID118032854
Molecular FormulaC26H28N10
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Name(1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine
SMILESCn1cc(-c2cc3c(N4CCN(c5ncc([C@](C)(N)c6ccccc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C26H28N10/c1-26(27,21-6-4-3-5-7-21)22-14-28-25(29-15-22)35-10-8-34(9-11-35)24-23-12-19(17-36(23)32-18-30-24)20-13-31-33(2)16-20/h3-7,12-18H,8-11,27H2,1-2H3/t26-/m1/s1
InChIKeyVUOFEBINSASBLQ-AREMUKBSSA-N
XLogP2.47
TPSA106.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine?
The IUPAC name of (1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine (CID 118032854) is (1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine.
What is the SMILES notation for (1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine?
The canonical SMILES for (1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine is Cn1cc(-c2cc3c(N4CCN(c5ncc([C@](C)(N)c6ccccc6)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of (1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine?
The InChIKey is VUOFEBINSASBLQ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H28N10/c1-26(27,21-6-4-3-5-7-21)22-14-28-25(29-15-22)35-10-8-34(9-11-35)24-23-12-19(17-36(23)32-18-30-24)20-13-31-33(2)16-20/h3-7,12-18H,8-11,27H2,1-2H3/t26-/m1/s1.
What are the key properties of (1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine?
(1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine has a molecular weight of 480.58 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanamine is sourced from PubChem (CID 118032854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).