SXTBMEJUOZGOCL-CQSZACIVSA-N

Name: SXTBMEJUOZGOCL-CQSZACIVSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₆H₂₇ClF₃N₉O₃S — CID 25153037

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

IUPACN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[9-methyl-8-(3-morpholin-4-ylpropyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

SMILESC[C@@H](NC(=O)c1ncnc2c1nc(CCCN1CCOCC1)n2C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1

InChIInChI=1S/C26H27ClF3N9O3S/c1-14(25-32-12-17(43-25)23(40)36-18-10-15(26(28,29)30)16(27)11-31-18)35-24(41)21-20-22(34-13-33-21)38(2)19(37-20)4-3-5-39-6-8-42-9-7-39/h10-14H,3-9H2,1-2H3,(H,35,41)(H,31,36,40)/t14-/m1/s1

InChIKeySXTBMEJUOZGOCL-CQSZACIVSA-N

MW638.08 g/mol

LogP3.90

Rot. Bonds9

About SXTBMEJUOZGOCL-CQSZACIVSA-N

SXTBMEJUOZGOCL-CQSZACIVSA-N (PubChem CID 25153037) has the molecular formula C₂₆H₂₇ClF₃N₉O₃S and a molecular weight of 638.08 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[9-methyl-8-(3-morpholin-4-ylpropyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name	SXTBMEJUOZGOCL-CQSZACIVSA-N
PubChem CID	25153037
Molecular Formula	C₂₆H₂₇ClF₃N₉O₃S
Molecular Weight	638.08 g/mol
Exact Mass	637.16
IUPAC Name	N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[9-methyl-8-(3-morpholin-4-ylpropyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILES	C[C@@H](NC(=O)c1ncnc2c1nc(CCCN1CCOCC1)n2C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChI	InChI=1S/C26H27ClF3N9O3S/c1-14(25-32-12-17(43-25)23(40)36-18-10-15(26(28,29)30)16(27)11-31-18)35-24(41)21-20-22(34-13-33-21)38(2)19(37-20)4-3-5-39-6-8-42-9-7-39/h10-14H,3-9H2,1-2H3,(H,35,41)(H,31,36,40)/t14-/m1/s1
InChIKey	SXTBMEJUOZGOCL-CQSZACIVSA-N
XLogP	3.90
TPSA	140.05 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.08
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of SXTBMEJUOZGOCL-CQSZACIVSA-N?

The IUPAC name of SXTBMEJUOZGOCL-CQSZACIVSA-N (CID 25153037) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[9-methyl-8-(3-morpholin-4-ylpropyl)purine-6-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for SXTBMEJUOZGOCL-CQSZACIVSA-N?

The canonical SMILES for SXTBMEJUOZGOCL-CQSZACIVSA-N is C[C@@H](NC(=O)c1ncnc2c1nc(CCCN1CCOCC1)n2C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.

What is the InChIKey of SXTBMEJUOZGOCL-CQSZACIVSA-N?

The InChIKey is SXTBMEJUOZGOCL-CQSZACIVSA-N. The full InChI is InChI=1S/C26H27ClF3N9O3S/c1-14(25-32-12-17(43-25)23(40)36-18-10-15(26(28,29)30)16(27)11-31-18)35-24(41)21-20-22(34-13-33-21)38(2)19(37-20)4-3-5-39-6-8-42-9-7-39/h10-14H,3-9H2,1-2H3,(H,35,41)(H,31,36,40)/t14-/m1/s1.

What are the key properties of SXTBMEJUOZGOCL-CQSZACIVSA-N?

SXTBMEJUOZGOCL-CQSZACIVSA-N has a molecular weight of 638.08 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for SXTBMEJUOZGOCL-CQSZACIVSA-N is sourced from PubChem (CID 25153037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 25153037 — identifiers, structure, computed properties (public domain)

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