D5-5-2

Name: D5-5-2 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₆H₃₂F₂N₈O₃ — CID 168678330

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-[(3S,4R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide

SMILESCn1cc(-c2ccc(CN(c3ncnc(NC[C@]4(O)CCN(CC(N)=O)C[C@@H]4O)c3F)C3CC3)c(F)c2)cn1

InChIInChI=1S/C26H32F2N8O3/c1-34-10-18(9-33-34)16-2-3-17(20(27)8-16)11-36(19-4-5-19)25-23(28)24(31-15-32-25)30-14-26(39)6-7-35(12-21(26)37)13-22(29)38/h2-3,8-10,15,19,21,37,39H,4-7,11-14H2,1H3,(H2,29,38)(H,30,31,32)/t21-,26+/m0/s1

InChIKeyKBANFLDCYJBJRN-HFZDXXHNSA-N

MW542.59 g/mol

LogP1.02

Rot. Bonds10

About D5-5-2

D5-5-2 (PubChem CID 168678330) has the molecular formula C₂₆H₃₂F₂N₈O₃ and a molecular weight of 542.59 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide.

Molecular Properties

Compound Name	D5-5-2
PubChem CID	168678330
Molecular Formula	C₂₆H₃₂F₂N₈O₃
Molecular Weight	542.59 g/mol
Exact Mass	542.26
IUPAC Name	2-[(3S,4R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide
SMILES	Cn1cc(-c2ccc(CN(c3ncnc(NC[C@]4(O)CCN(CC(N)=O)C[C@@H]4O)c3F)C3CC3)c(F)c2)cn1
InChI	InChI=1S/C26H32F2N8O3/c1-34-10-18(9-33-34)16-2-3-17(20(27)8-16)11-36(19-4-5-19)25-23(28)24(31-15-32-25)30-14-26(39)6-7-35(12-21(26)37)13-22(29)38/h2-3,8-10,15,19,21,37,39H,4-7,11-14H2,1H3,(H2,29,38)(H,30,31,32)/t21-,26+/m0/s1
InChIKey	KBANFLDCYJBJRN-HFZDXXHNSA-N
XLogP	1.02
TPSA	145.66 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of D5-5-2?

The IUPAC name of D5-5-2 (CID 168678330) is 2-[(3S,4R)-4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide.

What is the SMILES notation for D5-5-2?

The canonical SMILES for D5-5-2 is Cn1cc(-c2ccc(CN(c3ncnc(NC[C@]4(O)CCN(CC(N)=O)C[C@@H]4O)c3F)C3CC3)c(F)c2)cn1.

What is the InChIKey of D5-5-2?

The InChIKey is KBANFLDCYJBJRN-HFZDXXHNSA-N. The full InChI is InChI=1S/C26H32F2N8O3/c1-34-10-18(9-33-34)16-2-3-17(20(27)8-16)11-36(19-4-5-19)25-23(28)24(31-15-32-25)30-14-26(39)6-7-35(12-21(26)37)13-22(29)38/h2-3,8-10,15,19,21,37,39H,4-7,11-14H2,1H3,(H2,29,38)(H,30,31,32)/t21-,26+/m0/s1.

What are the key properties of D5-5-2?

D5-5-2 has a molecular weight of 542.59 g/mol, XLogP of 1.02, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for D5-5-2 is sourced from PubChem (CID 168678330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 168678330 — identifiers, structure, computed properties (public domain)

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