3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide

C26H28ClFN8O3 — CID 15950055

IUPAC3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide
SMILESCc1c(OCCCN2CCC[C@H]2CO)cn2ncnc(Nc3cnc(NC(=O)c4ccc(F)c(Cl)c4)nc3)c12
InChIInChI=1S/C26H28ClFN8O3/c1-16-22(39-9-3-8-35-7-2-4-19(35)14-37)13-36-23(16)24(31-15-32-36)33-18-11-29-26(30-12-18)34-25(38)17-5-6-21(28)20(27)10-17/h5-6,10-13,15,19,37H,2-4,7-9,14H2,1H3,(H,31,32,33)(H,29,30,34,38)/t19-/m0/s1
InChIKeyQUULIPZPCCWYCS-IBGZPJMESA-N
MW555.01 g/mol
LogP3.84
Rot. Bonds10

About 3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide

3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide (PubChem CID 15950055) has the molecular formula C26H28ClFN8O3 and a molecular weight of 555.01 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide
PubChem CID15950055
Molecular FormulaC26H28ClFN8O3
Molecular Weight555.01 g/mol
Exact Mass554.20
IUPAC Name3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide
SMILESCc1c(OCCCN2CCC[C@H]2CO)cn2ncnc(Nc3cnc(NC(=O)c4ccc(F)c(Cl)c4)nc3)c12
InChIInChI=1S/C26H28ClFN8O3/c1-16-22(39-9-3-8-35-7-2-4-19(35)14-37)13-36-23(16)24(31-15-32-36)33-18-11-29-26(30-12-18)34-25(38)17-5-6-21(28)20(27)10-17/h5-6,10-13,15,19,37H,2-4,7-9,14H2,1H3,(H,31,32,33)(H,29,30,34,38)/t19-/m0/s1
InChIKeyQUULIPZPCCWYCS-IBGZPJMESA-N
XLogP3.84
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.01
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide?
The IUPAC name of 3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide (CID 15950055) is 3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide is Cc1c(OCCCN2CCC[C@H]2CO)cn2ncnc(Nc3cnc(NC(=O)c4ccc(F)c(Cl)c4)nc3)c12.
What is the InChIKey of 3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide?
The InChIKey is QUULIPZPCCWYCS-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28ClFN8O3/c1-16-22(39-9-3-8-35-7-2-4-19(35)14-37)13-36-23(16)24(31-15-32-36)33-18-11-29-26(30-12-18)34-25(38)17-5-6-21(28)20(27)10-17/h5-6,10-13,15,19,37H,2-4,7-9,14H2,1H3,(H,31,32,33)(H,29,30,34,38)/t19-/m0/s1.
What are the key properties of 3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide?
3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide has a molecular weight of 555.01 g/mol, XLogP of 3.84, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[5-[[6-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 15950055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).